NP-MRD: Showing NP-Card for 5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2h-1,3-benzodioxole-4-carboxylic acid (NP0220251)

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Record Information

Version

2.0

Created at

2022-09-05 21:30:35 UTC

Updated at

2022-09-05 21:30:35 UTC

NP-MRD ID

NP0220251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2h-1,3-benzodioxole-4-carboxylic acid

Description

78416-83-8 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. 78416-83-8 Is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514272D          

 31 33  0  0  0  0            999 V2000
    7.6391    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  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
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.8541    3.4693   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    3.7055   -0.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    2.7297   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786    1.3750   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.4166   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -1.0089   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -1.2902   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -2.7482   -0.8113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296   -3.1307   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -3.3784    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    0.8280   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -0.1387   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -1.2466   -0.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295    0.1083    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    1.2141    0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916   -0.7660    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -1.9924   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -2.7868   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075   -2.3657    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -1.1419    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -0.3664    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    0.8999    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629    1.0746    2.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    2.0296    1.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900   -0.9828    1.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -2.1698    1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   -2.9454    0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    2.1952   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    3.1356   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    4.4940   -0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    5.0100   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0831    3.7961   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849    2.4272   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866    4.1452   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843    1.0191   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -1.3537   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -1.5541    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -0.8834   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046   -1.0009    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907   -3.0001   -1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698   -4.2179   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7263   -2.6061   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   -4.3198    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017   -3.5576    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -2.6628    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240   -2.3832   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -3.7432   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    2.2065    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894   -2.6418    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955   -1.9863    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    2.5821   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    4.5667    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    4.8455   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    6.0958    0.0733 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  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  5 11  2  0
 11 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 27  1  0
 27 26  1  0
 26 25  1  0
 25 20  1  0
 20 21  2  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 29  3  1  0
 21 16  1  0
 20 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 28 51  1  0
 31 52  1  0
 31 53  1  0
 31 54  1  0
 17 46  1  0
 18 47  1  0
 26 49  1  0
 26 50  1  0
 24 48  1  0
M  END


  Mrv1533004171514272D          

 31 33  0  0  0  0            999 V2000
    7.6391    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  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
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220251

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCN(C)C)=C(C=C1OC)C(=O)C(=O)C1=CC=C2OCOC2=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO8/c1-23(2)8-7-12-9-16(28-3)17(29-4)10-14(12)20(25)19(24)13-5-6-15-21(31-11-30-15)18(13)22(26)27/h5-6,9-10H,7-8,11H2,1-4H3,(H,26,27)

> <INCHI_KEY>
QJZWHANCKCLYPJ-UHFFFAOYSA-N

> <FORMULA>
C22H23NO8

> <MOLECULAR_WEIGHT>
429.425

> <EXACT_MASS>
429.142366705

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.801459849435716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2H-1,3-benzodioxole-4-carboxylic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
-0.28420430384648837

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2540756630399295

> <JCHEM_PKA_STRONGEST_BASIC>
7.466675005108578

> <JCHEM_POLAR_SURFACE_AREA>
111.60000000000001

> <JCHEM_REFRACTIVITY>
111.31999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2H-1,3-benzodioxole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      14.260   8.233   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.260   6.693   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.926   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.592   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.259   1.303   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.259  -0.237   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      11.592  -1.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.925  -1.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.592   8.233   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.926   9.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.925   2.073   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.258   6.693   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.590   6.693   0.000  0.00  0.00           O+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   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   20   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃NO₈

Average Mass

429.4250 Da

Monoisotopic Mass

429.14237 Da

IUPAC Name

5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2H-1,3-benzodioxole-4-carboxylic acid

Traditional Name

5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2H-1,3-benzodioxole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(CCN(C)C)=C(C=C1OC)C(=O)C(=O)C1=CC=C2OCOC2=C1C(O)=O

InChI Identifier

InChI=1S/C22H23NO8/c1-23(2)8-7-12-9-16(28-3)17(29-4)10-14(12)20(25)19(24)13-5-6-15-21(31-11-30-15)18(13)22(26)27/h5-6,9-10H,7-8,11H2,1-4H3,(H,26,27)

InChI Key

QJZWHANCKCLYPJ-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

Not Available

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
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Phenethylamine
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Phenoxy compound
Aryl ketone
Alkyl aryl ether
Aralkylamine
Alpha-diketone
Monocyclic benzene moiety
Benzenoid
Tertiary amine
Amino acid
Tertiary aliphatic amine
Amino acid or derivatives
Ketone
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organopnictogen compound
Amine
Aldehyde
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.11	ALOGPS
logP	-0.28	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	7.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.32 m³·mol⁻¹	ChemAxon
Polarizability	43.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

71405162

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2h-1,3-benzodioxole-4-carboxylic acid (NP0220251)

MOL for NP0220251 (5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2h-1,3-benzodioxole-4-carboxylic acid)

3D MOL for NP0220251 (5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2h-1,3-benzodioxole-4-carboxylic acid)

3D SDF for NP0220251 (5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2h-1,3-benzodioxole-4-carboxylic acid)

3D-SDF for NP0220251 (5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2h-1,3-benzodioxole-4-carboxylic acid)

PDB for NP0220251 (5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2h-1,3-benzodioxole-4-carboxylic acid)

3D PDB for NP0220251 (5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2h-1,3-benzodioxole-4-carboxylic acid)

SMILES for NP0220251 (5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2h-1,3-benzodioxole-4-carboxylic acid)

INCHI for NP0220251 (5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2h-1,3-benzodioxole-4-carboxylic acid)

Structure for NP0220251 (5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2h-1,3-benzodioxole-4-carboxylic acid)

3D Structure for NP0220251 (5-(2-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2-oxoacetyl)-2h-1,3-benzodioxole-4-carboxylic acid)