NP-MRD: Showing NP-Card for 2,4-dichloro-3-hydroxybibenzyl (NP0027331)

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Record Information

Version

2.0

Created at

2021-06-19 18:59:06 UTC

Updated at

2021-06-29 23:53:23 UTC

NP-MRD ID

NP0027331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4-dichloro-3-hydroxybibenzyl

Provided By

JEOL Database JEOL Logo

Description

2,4-dichloro-3-hydroxybibenzyl is found in Riccardia marginata. 2,4-dichloro-3-hydroxybibenzyl was first documented in 2004 (Baek, S.-H., et al.). Based on a literature review very few articles have been published on 2,4-Dichloro-3-hydroxybibenzyl.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120593D          

 29 30  0  0  0  0            999 V2000
    2.0206    4.3562    0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    2.9828    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.3218    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    3.1878    3.1702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    0.9292    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    0.1953    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    0.8406    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.0091   -0.9920 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6058   -0.1521   -2.3201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3526   -0.9883   -2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -2.3870   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -3.1582   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -2.5396   -1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -1.1496   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -0.3766   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    2.2463    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    3.1168   -1.1533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    4.6339    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    0.4063    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -0.8920    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -1.0003   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    0.4204   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -0.6259   -3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    0.8313   -2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -2.8849   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -4.2424   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   -3.1404   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -0.6661   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    0.7075   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 15 10  1  0  0  0  0
  7 16  1  0  0  0  0
 13 14  1  0  0  0  0
 16  2  2  0  0  0  0
 10 11  2  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
  3  5  2  0  0  0  0
 12 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
 10  9  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  2  0  0  0  0
  2  1  1  0  0  0  0
  9  8  1  0  0  0  0
  3  4  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 11 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END

     RDKit          3D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.0206    4.3562    0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    2.9828    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.3218    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    3.1878    3.1702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    0.9292    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    0.1953    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    0.8406    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.0091   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058   -0.1521   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -0.9883   -2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -2.3870   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -3.1582   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -2.5396   -1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -1.1496   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -0.3766   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    2.2463    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    3.1168   -1.1533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    4.6339    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    0.4063    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -0.8920    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -1.0003   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    0.4204   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -0.6259   -3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    0.8313   -2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -2.8849   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -4.2424   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   -3.1404   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -0.6661   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    0.7075   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 15 10  1  0
  7 16  1  0
 13 14  1  0
 16  2  2  0
 10 11  2  0
  2  3  1  0
 11 12  1  0
  3  5  2  0
 12 13  2  0
  5  6  1  0
  6  7  2  0
 10  9  1  0
 16 17  1  0
 14 15  2  0
  2  1  1  0
  9  8  1  0
  3  4  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 11 25  1  0
  9 23  1  0
  9 24  1  0
  8 21  1  0
  8 22  1  0
  5 19  1  0
  6 20  1  0
  1 18  1  0
M  END


  Mrv1652306192120593D          

 29 30  0  0  0  0            999 V2000
    2.0206    4.3562    0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    2.9828    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.3218    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    3.1878    3.1702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    0.9292    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    0.1953    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    0.8406    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.0091   -0.9920 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6058   -0.1521   -2.3201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3526   -0.9883   -2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -2.3870   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -3.1582   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -2.5396   -1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -1.1496   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -0.3766   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    2.2463    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    3.1168   -1.1533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    4.6339    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    0.4063    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -0.8920    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -1.0003   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    0.4204   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -0.6259   -3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    0.8313   -2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -2.8849   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -4.2424   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   -3.1404   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -0.6661   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    0.7075   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 15 10  1  0  0  0  0
  7 16  1  0  0  0  0
 13 14  1  0  0  0  0
 16  2  2  0  0  0  0
 10 11  2  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
  3  5  2  0  0  0  0
 12 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
 10  9  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  2  0  0  0  0
  2  1  1  0  0  0  0
  9  8  1  0  0  0  0
  3  4  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 11 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Cl)C(=C([H])C([H])=C1Cl)C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H12Cl2O/c15-12-9-8-11(13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2

> <INCHI_KEY>
WQPCLLKHKQIJRZ-UHFFFAOYSA-N

> <FORMULA>
C14H12Cl2O

> <MOLECULAR_WEIGHT>
267.15

> <EXACT_MASS>
266.0265204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
26.61117451184059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dichloro-3-(2-phenylethyl)phenol

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.414132539000001

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.560228396828925

> <JCHEM_PKA_STRONGEST_BASIC>
-7.495857771402261

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
71.9867

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dichloro-3-(2-phenylethyl)phenol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.0206    4.3562    0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    2.9828    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.3218    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    3.1878    3.1702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    0.9292    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    0.1953    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    0.8406    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.0091   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058   -0.1521   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -0.9883   -2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -2.3870   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -3.1582   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -2.5396   -1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -1.1496   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -0.3766   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    2.2463    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    3.1168   -1.1533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    4.6339    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    0.4063    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -0.8920    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -1.0003   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    0.4204   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -0.6259   -3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    0.8313   -2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -2.8849   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -4.2424   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   -3.1404   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -0.6661   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    0.7075   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 15 10  1  0
  7 16  1  0
 13 14  1  0
 16  2  2  0
 10 11  2  0
  2  3  1  0
 11 12  1  0
  3  5  2  0
 12 13  2  0
  5  6  1  0
  6  7  2  0
 10  9  1  0
 16 17  1  0
 14 15  2  0
  2  1  1  0
  9  8  1  0
  3  4  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 11 25  1  0
  9 23  1  0
  9 24  1  0
  8 21  1  0
  8 22  1  0
  5 19  1  0
  6 20  1  0
  1 18  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0       2.021   4.356   0.998  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.979   2.983   0.998  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.224   2.322   1.968  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       0.338   3.188   3.170  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       1.171   0.929   1.978  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.874   0.195   1.020  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.642   0.841   0.035  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.363  -0.009  -0.992  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.606  -0.152  -2.320  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.353  -0.988  -2.208  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.433  -2.387  -2.168  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.276  -3.158  -2.042  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.969  -2.540  -1.952  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.060  -1.150  -1.990  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.095  -0.377  -2.118  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.684   2.246   0.033  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       3.602   3.117  -1.153  0.00  0.00          Cl+0
HETATM   18  H   UNK     0       2.595   4.634   0.260  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.580   0.406   2.726  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.805  -0.892   1.038  0.00  0.00           H+0
HETATM   21  H   UNK     0       3.567  -1.000  -0.566  0.00  0.00           H+0
HETATM   22  H   UNK     0       4.354   0.420  -1.183  0.00  0.00           H+0
HETATM   23  H   UNK     0       3.268  -0.626  -3.057  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.357   0.831  -2.737  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.397  -2.885  -2.237  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.347  -4.242  -2.014  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.869  -3.140  -1.854  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.031  -0.666  -1.919  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.007   0.708  -2.140  0.00  0.00           H+0
CONECT    1    2   18                                                       
CONECT    2   16    3    1                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6   19                                                  
CONECT    6    5    7   20                                                  
CONECT    7    8   16    6                                                  
CONECT    8    7    9   21   22                                             
CONECT    9   10    8   23   24                                             
CONECT   10   15   11    9                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13   26                                                  
CONECT   13   14   12   27                                                  
CONECT   14   13   15   28                                                  
CONECT   15   10   14   29                                                  
CONECT   16    7    2   17                                                  
CONECT   17   16                                                            
CONECT   18    1                                                            
CONECT   19    5                                                            
CONECT   20    6                                                            
CONECT   21    8                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24    9                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

RDKit          3D

29 30  0  0  0  0  0  0  0  0999 V2000
    2.0206    4.3562    0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    2.9828    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.3218    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    3.1878    3.1702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    0.9292    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    0.1953    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    0.8406    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.0091   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058   -0.1521   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -0.9883   -2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -2.3870   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -3.1582   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -2.5396   -1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -1.1496   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -0.3766   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    2.2463    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    3.1168   -1.1533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    4.6339    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    0.4063    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -0.8920    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -1.0003   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    0.4204   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -0.6259   -3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    0.8313   -2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -2.8849   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -4.2424   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   -3.1404   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -0.6661   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    0.7075   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 15 10  1  0
  7 16  1  0
 13 14  1  0
 16  2  2  0
 10 11  2  0
  2  3  1  0
 11 12  1  0
  3  5  2  0
 12 13  2  0
  5  6  1  0
  6  7  2  0
 10  9  1  0
 16 17  1  0
 14 15  2  0
  2  1  1  0
  9  8  1  0
  3  4  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 11 25  1  0
  9 23  1  0
  9 24  1  0
  8 21  1  0
  8 22  1  0
  5 19  1  0
  6 20  1  0
  1 18  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₂Cl₂O

Average Mass

267.1500 Da

Monoisotopic Mass

266.02652 Da

IUPAC Name

2,6-dichloro-3-(2-phenylethyl)phenol

Traditional Name

2,6-dichloro-3-(2-phenylethyl)phenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(Cl)C(=C([H])C([H])=C1Cl)C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C14H12Cl2O/c15-12-9-8-11(13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2

InChI Key

WQPCLLKHKQIJRZ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Riccardia marginata	JEOL database	Baek, S.-H., et al, J. Nat. Prod. 67, 718 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
1,3-dichlorobenzene
2-halophenol
2-chlorophenol
Chlorobenzene
1-hydroxy-4-unsubstituted benzenoid
Halobenzene
Phenol
Aryl halide
Aryl chloride
Monocyclic benzene moiety
Benzenoid
Organohalogen compound
Hydrocarbon derivative
Organic oxygen compound
Organochloride
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.19	ALOGPS
logP	5.41	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.56	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.99 m³·mol⁻¹	ChemAxon
Polarizability	26.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2282039

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3013331

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Baek, S.-H., et al. (2004). Baek, S.-H., et al, J. Nat. Prod. 67, 718 (2004). J. Nat. Prod..

Showing NP-Card for 2,4-dichloro-3-hydroxybibenzyl (NP0027331)

MOL for NP0027331 (2,4-dichloro-3-hydroxybibenzyl)

3D MOL for NP0027331 (2,4-dichloro-3-hydroxybibenzyl)

3D SDF for NP0027331 (2,4-dichloro-3-hydroxybibenzyl)

3D-SDF for NP0027331 (2,4-dichloro-3-hydroxybibenzyl)

PDB for NP0027331 (2,4-dichloro-3-hydroxybibenzyl)

3D PDB for NP0027331 (2,4-dichloro-3-hydroxybibenzyl)

SMILES for NP0027331 (2,4-dichloro-3-hydroxybibenzyl)

INCHI for NP0027331 (2,4-dichloro-3-hydroxybibenzyl)

Structure for NP0027331 (2,4-dichloro-3-hydroxybibenzyl)

3D Structure for NP0027331 (2,4-dichloro-3-hydroxybibenzyl)