NP-MRD: Showing NP-Card for 4,4'-Bis(2-carboxyvinyl)-3,3'-dimethoxydiphenyl ether (NP0084957)

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Record Information

Version

2.0

Created at

2022-04-29 05:33:50 UTC

Updated at

2022-04-29 05:33:50 UTC

NP-MRD ID

NP0084957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4'-Bis(2-carboxyvinyl)-3,3'-dimethoxydiphenyl ether

Description

CHEMBL2268765 belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. 4,4'-Bis(2-carboxyvinyl)-3,3'-dimethoxydiphenyl ether is found in Brassica fruticulosa. Based on a literature review very few articles have been published on CHEMBL2268765.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207332D          

 27 28  0  0  0  0            999 V2000
    2.8579   -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
    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   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
    1.4289   -2.4750    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
    0.7145    2.0625    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 27  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    1.8190   -1.5056   -2.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.4884   -1.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.0648   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -0.4773   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813   -0.0443    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -0.5560    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243   -1.5299    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423   -1.9956    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583   -1.5188    1.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8332   -3.0132    0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    0.9735    1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    1.5133    1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    1.0645    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    1.6865    0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    1.4823    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    2.1478    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    2.0234    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    1.2511    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118    1.1437    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167    0.4293    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5600    0.3410    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9952    0.9831    1.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134   -0.3949   -0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    0.6251   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    0.7250   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    0.0326   -1.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -0.7433   -2.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -2.4837   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -1.6114   -3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -1.2207   -2.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -1.2758   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122   -0.1381    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222   -1.9645   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844   -2.7900   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    1.3661    2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    2.3095    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    2.7412    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    2.5365    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    1.6623    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7451   -0.1179   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2876   -0.4094   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727    0.0136   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -1.2591   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -0.0911   -2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -1.4875   -1.8901 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 25  2  0
 25 26  1  0
 26 27  1  0
 25 24  1  0
 24 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
 18 17  1  0
 17 16  2  0
 13  3  1  0
 16 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
 24 42  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
 17 38  1  0
 16 37  1  0
M  END


  Mrv1652304292207332D          

 27 28  0  0  0  0            999 V2000
    2.8579   -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
    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   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
    1.4289   -2.4750    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
    0.7145    2.0625    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(O)=O)=CC=C1OC1=C(OC)C=C(\C=C\C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c1-25-17-11-13(5-9-19(21)22)3-7-15(17)27-16-8-4-14(6-10-20(23)24)12-18(16)26-2/h3-12H,1-2H3,(H,21,22)(H,23,24)/b9-5+,10-6+

> <INCHI_KEY>
BRYJSPGJWTUCLS-NXZHAISVSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.357

> <EXACT_MASS>
370.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.009169524465456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3-methoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.4838713556666665

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6615324144429895

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0545396753156964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7092543616611544

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
99.22900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3-methoxyphenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       5.335  -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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27                                                       
CONECT   27   26   15                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₇

Average Mass

370.3570 Da

Monoisotopic Mass

370.10525 Da

IUPAC Name

(2E)-3-(4-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3-methoxyphenyl)prop-2-enoic acid

Traditional Name

(2E)-3-(4-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3-methoxyphenyl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(O)=O)=CC=C1OC1=C(OC)C=C(\C=C\C(O)=O)C=C1

InChI Identifier

InChI=1S/C20H18O7/c1-25-17-11-13(5-9-19(21)22)3-7-15(17)27-16-8-4-14(6-10-20(23)24)12-18(16)26-2/h3-12H,1-2H3,(H,21,22)(H,23,24)/b9-5+,10-6+

InChI Key

BRYJSPGJWTUCLS-NXZHAISVSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Brassica fruticulosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Diaryl ether
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Dicarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen 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	3.72	ALOGPS
logP	3.48	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	99.23 m³·mol⁻¹	ChemAxon
Polarizability	38.01 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

C00054606

Chemspider ID

8818246

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10642886

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4,4'-Bis(2-carboxyvinyl)-3,3'-dimethoxydiphenyl ether (NP0084957)

MOL for NP0084957 (4,4'-Bis(2-carboxyvinyl)-3,3'-dimethoxydiphenyl ether)

3D MOL for NP0084957 (4,4'-Bis(2-carboxyvinyl)-3,3'-dimethoxydiphenyl ether)

3D SDF for NP0084957 (4,4'-Bis(2-carboxyvinyl)-3,3'-dimethoxydiphenyl ether)

3D-SDF for NP0084957 (4,4'-Bis(2-carboxyvinyl)-3,3'-dimethoxydiphenyl ether)

PDB for NP0084957 (4,4'-Bis(2-carboxyvinyl)-3,3'-dimethoxydiphenyl ether)

3D PDB for NP0084957 (4,4'-Bis(2-carboxyvinyl)-3,3'-dimethoxydiphenyl ether)

SMILES for NP0084957 (4,4'-Bis(2-carboxyvinyl)-3,3'-dimethoxydiphenyl ether)

INCHI for NP0084957 (4,4'-Bis(2-carboxyvinyl)-3,3'-dimethoxydiphenyl ether)

Structure for NP0084957 (4,4'-Bis(2-carboxyvinyl)-3,3'-dimethoxydiphenyl ether)

3D Structure for NP0084957 (4,4'-Bis(2-carboxyvinyl)-3,3'-dimethoxydiphenyl ether)