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Showing NP-Card for 3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol (NP0166920)

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Record Information
Version2.0
Created at2022-09-03 02:23:31 UTC
Updated at2022-09-03 02:23:31 UTC
NP-MRD IDNP0166920
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol
Description3,5-Dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol belongs to the class of organic compounds known as bromodiphenyl ethers. Bromodiphenyl ethers are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group. 3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol is found in Dysidea fragilis and Lamellodysidea herbacea. Based on a literature review very few articles have been published on 3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0166920 (3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol)


  Mrv1652309032204232D          

 20 21  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
    2.1434   -0.4125    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    3.5724   -2.8875    0.0000 Br  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  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
Download

3D MOL for NP0166920 (3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol)

     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.0633   -0.5598   -2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    0.5760   -1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793    0.4760   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    0.5900    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8742    0.8863    0.5464 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    0.4938    2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    0.2780    2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    0.1303    4.2154 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    0.1634    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328    0.2585    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    0.1365   -0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -0.0797   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    0.9986   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    2.2745   -0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    0.8108   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786   -0.4714   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9271   -0.6912    0.3844 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2391   -1.5500   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037   -1.3791   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -2.8557   -0.7912 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -1.4588   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1712   -0.6074   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -0.5426   -3.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    0.5821    3.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -0.0083    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.4169   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    1.6765   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -2.5442   -0.1130 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 10  3  1  0
 19 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  9 25  1  0
 14 26  1  0
 15 27  1  0
 18 28  1  0
M  END
Download

3D SDF for NP0166920 (3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol)


  Mrv1652309032204232D          

 20 21  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
    2.1434   -0.4125    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    3.5724   -2.8875    0.0000 Br  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  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0166920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)C=C(Br)C=C1OC1=C(O)C=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C13H8Br4O3/c1-19-13-9(17)3-7(15)5-11(13)20-12-8(16)2-6(14)4-10(12)18/h2-5,18H,1H3

> <INCHI_KEY>
KMQWWGLIGSFYAT-UHFFFAOYSA-N

> <FORMULA>
C13H8Br4O3

> <MOLECULAR_WEIGHT>
531.82

> <EXACT_MASS>
527.720696

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
35.710081889457044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
6.087306913

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.142604252667612

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7760076505310054

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
91.23410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0166920 (3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol)

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PDB for NP0166920 (3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-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       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0       1.334  -2.310   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0       4.001  -6.930   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   17 Br   UNK     0      12.003  -5.390   0.000  0.00  0.00          Br+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20 Br   UNK     0       6.668  -5.390   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

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3D PDB for NP0166920 (3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol)
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SMILES for NP0166920 (3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol)
COC1=C(Br)C=C(Br)C=C1OC1=C(O)C=C(Br)C=C1Br
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INCHI for NP0166920 (3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol)
InChI=1S/C13H8Br4O3/c1-19-13-9(17)3-7(15)5-11(13)20-12-8(16)2-6(14)4-10(12)18/h2-5,18H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H8Br4O3
Average Mass531.8200 Da
Monoisotopic Mass527.72070 Da
IUPAC Name3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol
Traditional Name3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol
CAS Registry NumberNot Available
SMILES
COC1=C(Br)C=C(Br)C=C1OC1=C(O)C=C(Br)C=C1Br
InChI Identifier
InChI=1S/C13H8Br4O3/c1-19-13-9(17)3-7(15)5-11(13)20-12-8(16)2-6(14)4-10(12)18/h2-5,18H,1H3
InChI KeyKMQWWGLIGSFYAT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Dysidea fragilisLOTUS Database
Lamellodysidea herbaceaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bromodiphenyl ethers. Bromodiphenyl ethers are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassDiphenylethers  
Direct ParentBromodiphenyl ethers  
Alternative Parents
Substituents
  • Bromodiphenyl ether
    • 

  • Diaryl ether
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • 3-halophenol
    • 

  • Methoxybenzene
    • 

  • 3-bromophenol
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Bromobenzene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Halobenzene
    • 

  • Phenol
    • 

  • Aryl bromide
    • 

  • Aryl halide
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organohalogen compound
    • 

  • Organobromide
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.07ALOGPS
logP6.09ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)7.14ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity91.23 m³·mol⁻¹ChemAxon
Polarizability35.71 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9630241  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11455391  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]