NP-MRD: Showing NP-Card for (2z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate) (NP0218898)

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Record Information

Version

2.0

Created at

2022-09-05 19:42:46 UTC

Updated at

2022-09-05 19:42:46 UTC

NP-MRD ID

NP0218898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate)

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052221422D          

 63 66  0  0  0  0            999 V2000
   -0.9288    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -3.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -2.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -3.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -2.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -5.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -5.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -6.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   -6.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   -7.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -8.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -8.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -7.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -8.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -7.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5902   -8.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -8.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -7.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -6.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966   -6.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  2  0  0  0  0
 10 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 38  2  0  0  0  0
 30 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 43 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END


  Mrv1652309052221422D          

 63 66  0  0  0  0            999 V2000
   -0.9288    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -3.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1259    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4114   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -2.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -5.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -5.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -6.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   -6.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   -7.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -8.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -8.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -7.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4481   -8.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6966   -6.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1N=O)C(=O)OC1=CC=C(C=C)C=C1.OC1=CC=C(C=C1N=O)C(=O)OC1=CC=C(C=C)C=C1.OC(=O)\C=C/C1=CC=C(OC(=O)C2=CC=C(O)C(=C2)N=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11NO6.2C15H11NO4/c18-14-7-4-11(9-13(14)17-22)16(21)23-12-5-1-10(2-6-12)3-8-15(19)20;2*1-2-10-3-6-12(7-4-10)20-15(18)11-5-8-14(17)13(9-11)16-19/h1-9,18H,(H,19,20);2*2-9,17H,1H2/b8-3-;;

> <INCHI_KEY>
QGXYFEKCPSXVHV-AFLHAROQSA-N

> <FORMULA>
C46H33N3O14

> <MOLECULAR_WEIGHT>
851.777

> <EXACT_MASS>
851.196252755

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
30.21008612176209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate)

> <JCHEM_LOGP>
3.5716644146666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.635652220011996

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0578190065311635

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3130325804072952

> <JCHEM_POLAR_SURFACE_AREA>
113.26000000000002

> <JCHEM_REFRACTIVITY>
82.41710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
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HETATM    2  C   UNK     0      -0.400   6.622   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.400   5.082   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.934   4.312   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.934   2.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.400   2.002   0.000  0.00  0.00           C+0
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HETATM    8  C   UNK     0       0.934  -0.308   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.267   0.462   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.934  -1.848   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.267  -2.618   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.267  -4.158   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.934  -4.928   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.934  -6.468   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.400  -4.158   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.734  -4.928   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -3.067  -4.158   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.400  -2.618   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.734   2.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.734   4.312   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.901   7.392   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.235   6.622   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.235   5.082   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.568   4.312   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.568   2.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.235   2.002   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.235   0.462   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.568  -0.308   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.902   0.462   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.568  -1.848   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.902  -2.618   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.902  -4.158   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.568  -4.928   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.568  -6.468   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.235  -4.158   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       6.901  -4.928   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       5.567  -4.158   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.235  -2.618   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.901   2.772   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.901   4.312   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.567  -9.548   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      -4.233 -10.318   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -4.233 -11.858   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.899 -12.628   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.899 -14.168   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.566 -14.938   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.566 -16.478   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.232 -14.168   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.102 -14.938   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.435 -14.168   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.769 -14.938   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.769 -16.478   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.103 -17.248   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.436 -16.478   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.436 -14.938   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.103 -14.168   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.770 -14.168   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       2.435 -17.248   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.102 -16.478   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.233 -14.938   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.567 -14.168   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -5.567 -12.628   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -6.900 -11.858   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   10                                                       
CONECT   19    6   20                                                       
CONECT   20   19    3                                                       
CONECT   21   22                                                            
CONECT   22   21   23                                                       
CONECT   23   22   24   40                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   30                                                       
CONECT   39   26   40                                                       
CONECT   40   39   23                                                       
CONECT   41   42                                                            
CONECT   42   41   43                                                       
CONECT   43   42   44   62                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   60                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   59                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   58                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   52   59                                                       
CONECT   59   58   49                                                       
CONECT   60   45   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   43   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₃₃N₃O₁₄

Average Mass

851.7770 Da

Monoisotopic Mass

851.19625 Da

IUPAC Name

(2Z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate)

Traditional Name

(2Z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate)

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1N=O)C(=O)OC1=CC=C(C=C)C=C1.OC1=CC=C(C=C1N=O)C(=O)OC1=CC=C(C=C)C=C1.OC(=O)\C=C/C1=CC=C(OC(=O)C2=CC=C(O)C(=C2)N=O)C=C1

InChI Identifier

InChI=1S/C16H11NO6.2C15H11NO4/c18-14-7-4-11(9-13(14)17-22)16(21)23-12-5-1-10(2-6-12)3-8-15(19)20;2*1-2-10-3-6-12(7-4-10)20-15(18)11-5-8-14(17)13(9-11)16-19/h1-9,18H,(H,19,20);2*2-9,17H,1H2/b8-3-;;

InChI Key

QGXYFEKCPSXVHV-AFLHAROQSA-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

Classification

Not classified

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	3.57	ChemAxon
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	-0.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.26 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	82.42 m³·mol⁻¹	ChemAxon
Polarizability	30.21 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate) (NP0218898)

MOL for NP0218898 ((2z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate))

3D MOL for NP0218898 ((2z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate))

3D SDF for NP0218898 ((2z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate))

3D-SDF for NP0218898 ((2z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate))

PDB for NP0218898 ((2z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate))

3D PDB for NP0218898 ((2z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate))

SMILES for NP0218898 ((2z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate))

INCHI for NP0218898 ((2z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate))

Structure for NP0218898 ((2z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate))

3D Structure for NP0218898 ((2z)-3-[4-(4-hydroxy-3-nitrosobenzoyloxy)phenyl]prop-2-enoic acid; bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate))