NP-MRD: Showing NP-Card for 4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid (NP0199718)

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Record Information

Version

2.0

Created at

2022-09-04 18:24:28 UTC

Updated at

2022-09-04 18:24:28 UTC

NP-MRD ID

NP0199718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid

Description

4-[3-(3-Chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. 4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid is found in Graphiopsis chlorocephala. Based on a literature review very few articles have been published on 4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220242D          

 29 30  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 18 27  2  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    2.3533    1.0557   -1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -0.1929   -1.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -0.3921   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -0.8273   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985   -1.0661   -2.7038 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6881   -1.0704   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865   -1.5310   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2337   -0.1927    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.1312    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -0.1346    2.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.6864    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    1.8922    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    2.3842    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    1.6490    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    0.4208    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -0.3796    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -0.0367    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161   -0.4082   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097   -0.0301   -0.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0211    0.8024   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8808   -1.2275   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946   -2.3688   -0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2258   -0.9870   -0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.0311    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -1.3446    2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -1.4558    3.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    0.9221   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    1.8227   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    1.4242   -2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276   -2.0395   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926   -0.7116   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580   -2.3084   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4391   -1.0644    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -0.4379    3.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    2.5204    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    3.3658   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056    2.0376    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    0.5478    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -0.9977   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4570    0.5256    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0197    1.2308   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486    1.6392   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3126    0.1185   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4887   -0.1556   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -2.2077    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 26  1  0
 24 25  2  0
 18 27  2  0
 27 28  1  0
 28 29  2  0
 11  3  1  0
 27 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  1
 23 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
 28 48  1  0
M  END


  Mrv1652309042220242D          

 29 30  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 18 27  2  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0199718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Cl)C(C)=CC(O)=C1C(=O)C1=CC=CC(OC=CC(C)C(O)=O)=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19ClO7/c1-11(21(26)27)7-8-29-16-6-4-5-13(14(16)10-23)19(25)17-15(24)9-12(2)18(22)20(17)28-3/h4-11,24H,1-3H3,(H,26,27)

> <INCHI_KEY>
GAZYEUATOWFTEU-UHFFFAOYSA-N

> <FORMULA>
C21H19ClO7

> <MOLECULAR_WEIGHT>
418.83

> <EXACT_MASS>
418.0819307

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.62853265061408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid

> <JCHEM_LOGP>
4.852281983666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.883527486860007

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3512727918278453

> <JCHEM_PKA_STRONGEST_BASIC>
-4.775101990307766

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
108.17739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    3   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   18   14   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
4-[3-(3-Chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoate	Generator

Chemical Formula

C₂₁H₁₉ClO₇

Average Mass

418.8300 Da

Monoisotopic Mass

418.08193 Da

IUPAC Name

4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid

Traditional Name

4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(Cl)C(C)=CC(O)=C1C(=O)C1=CC=CC(OC=CC(C)C(O)=O)=C1C=O

InChI Identifier

InChI=1S/C21H19ClO7/c1-11(21(26)27)7-8-29-16-6-4-5-13(14(16)10-23)19(25)17-15(24)9-12(2)18(22)20(17)28-3/h4-11,24H,1-3H3,(H,26,27)

InChI Key

GAZYEUATOWFTEU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Graphiopsis chlorocephala	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
Methoxyphenol
Phenoxy compound
Anisole
Benzaldehyde
Benzoyl
Methoxybenzene
Aryl ketone
4-halophenol
M-cresol
Phenol ether
4-chlorophenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Chlorobenzene
Halobenzene
Aryl-aldehyde
Toluene
Phenol
Aryl chloride
Aryl halide
Vinylogous acid
Ketone
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aldehyde
Organic oxygen compound
Organohalogen compound
Organochloride
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	4.85	ChemAxon
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.18 m³·mol⁻¹	ChemAxon
Polarizability	40.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163049307

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid (NP0199718)

MOL for NP0199718 (4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid)

3D MOL for NP0199718 (4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid)

3D SDF for NP0199718 (4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid)

3D-SDF for NP0199718 (4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid)

PDB for NP0199718 (4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid)

3D PDB for NP0199718 (4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid)

SMILES for NP0199718 (4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid)

INCHI for NP0199718 (4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid)

Structure for NP0199718 (4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid)

3D Structure for NP0199718 (4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid)