NP-MRD: Showing NP-Card for (7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester (NP0007833)

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Record Information

Version

2.0

Created at

2020-12-09 05:24:35 UTC

Updated at

2021-07-15 16:58:40 UTC

NP-MRD ID

NP0007833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester

Provided By

NPAtlas

Description

(7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. (7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester is found in Xylaria sp. (7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester was first documented in 2008 (PMID: 18569699). Based on a literature review very few articles have been published on (7e)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106043D          

 45 46  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106043D          

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M  END
> <DATABASE_ID>
NP0007833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C=C([H])C([H])([H])OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O4/c1-3-4-15-24-19-12-7-18(8-13-19)16-25-20-10-5-17(6-11-20)9-14-21(22)23-2/h4-14H,1,15-16H2,2H3/b14-9+

> <INCHI_KEY>
HLKPORZRDZAWMC-NTEUORMPSA-N

> <FORMULA>
C21H20O4

> <MOLECULAR_WEIGHT>
336.387

> <EXACT_MASS>
336.136159124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.24886759127706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3-(4-{[4-(buta-2,3-dien-1-yloxy)phenyl]methoxy}phenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
4.892616056

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.558958118764349

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
98.8124

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-3-(4-{[4-(buta-2,3-dien-1-yloxy)phenyl]methoxy}phenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
  -10.1551    1.0567    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2672    0.0840    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3098   -0.8183    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9826   -0.3606    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0457   -1.4119    0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -1.2152   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948   -2.2479   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -2.0727   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -0.8357   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -0.6684   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -0.3083    0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -0.0875    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.2645    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278    0.4880    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    0.3625    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722    0.5792    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597    0.9179    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    1.1146    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5831    1.4366    1.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    0.9570   -0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9078    1.1654   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    0.0093   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -0.2145   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    0.2099   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    0.0241   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2566    1.5823    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6407    1.1754   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6372   -1.7844    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9692    0.1233   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    0.4480    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   -3.2250    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -2.8778   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -1.6078   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.1285   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.3635    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    0.7612    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    0.4599   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    1.0493    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561    2.1753   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3713    0.9787    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2847    0.3485   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034   -0.0950   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -0.4932   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    1.2036   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576    0.8570   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
  9 24  1  0
 24 25  2  0
 25  6  1  0
 23 12  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0     -10.155   1.057   0.498  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.267   0.084   0.527  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.310  -0.818   0.527  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.983  -0.361   0.150  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.046  -1.412   0.217  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.705  -1.215  -0.099  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.795  -2.248  -0.031  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.464  -2.073  -0.340  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.007  -0.836  -0.732  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.568  -0.668  -1.061  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.104  -0.308   0.129  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.459  -0.088   0.122  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.144   0.265   1.262  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.528   0.488   1.245  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.239   0.363   0.091  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.672   0.579   0.002  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.460   0.918   1.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.912   1.115   0.801  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.583   1.437   1.811  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.511   0.957  -0.419  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.908   1.165  -0.519  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.542   0.009  -1.047  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.179  -0.215  -1.048  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.900   0.210  -0.808  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.248   0.024  -0.492  0.00  0.00           C+0
HETATM   26  H   UNK     0     -10.257   1.582   1.410  0.00  0.00           H+0
HETATM   27  H   UNK     0     -10.641   1.175  -0.434  0.00  0.00           H+0
HETATM   28  H   UNK     0      -8.637  -1.784   0.808  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.969   0.123  -0.867  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.647   0.448   0.858  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.186  -3.225   0.286  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.762  -2.878  -0.285  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.147  -1.608  -1.502  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.434   0.129  -1.842  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.582   0.364   2.175  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.034   0.761   2.152  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.176   0.460  -0.962  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.015   1.049   1.974  0.00  0.00           H+0
HETATM   39  H   UNK     0      10.156   2.175  -0.926  0.00  0.00           H+0
HETATM   40  H   UNK     0      10.371   0.979   0.470  0.00  0.00           H+0
HETATM   41  H   UNK     0      10.285   0.349  -1.201  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.103  -0.095  -1.985  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.679  -0.493  -1.985  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.558   1.204  -1.118  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.958   0.857  -0.552  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5   29   30                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8   31                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11   33   34                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   35                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   37                                                  
CONECT   17   16   18   38                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   39   40   41                                             
CONECT   22   15   23   42                                                  
CONECT   23   22   12   43                                                  
CONECT   24    9   25   44                                                  
CONECT   25   24    6   45                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   21                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

RDKit          3D

45 46  0  0  0  0  0  0  0  0999 V2000
  -10.1551    1.0567    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2672    0.0840    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3098   -0.8183    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9826   -0.3606    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0457   -1.4119    0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -1.2152   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948   -2.2479   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -2.0727   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -0.8357   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -0.6684   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -0.3083    0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -0.0875    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.2645    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278    0.4880    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    0.3625    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722    0.5792    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597    0.9179    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    1.1146    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5831    1.4366    1.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    0.9570   -0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9078    1.1654   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    0.0093   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -0.2145   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    0.2099   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    0.0241   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2566    1.5823    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6407    1.1754   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6372   -1.7844    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9692    0.1233   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    0.4480    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   -3.2250    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -2.8778   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -1.6078   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.1285   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.3635    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    0.7612    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    0.4599   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    1.0493    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561    2.1753   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3713    0.9787    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2847    0.3485   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034   -0.0950   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -0.4932   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    1.2036   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576    0.8570   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
  9 24  1  0
 24 25  2  0
 25  6  1  0
 23 12  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(7E)-3-[4-(4-Buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylate methyl ester	Generator
Methyl (2E)-3-(4-{[4-(buta-2,3-dien-1-yloxy)phenyl]methoxy}phenyl)prop-2-enoic acid	Generator

Chemical Formula

C₂₁H₂₀O₄

Average Mass

336.3870 Da

Monoisotopic Mass

336.13616 Da

IUPAC Name

methyl (2E)-3-(4-{[4-(buta-2,3-dien-1-yloxy)phenyl]methoxy}phenyl)prop-2-enoate

Traditional Name

methyl (2E)-3-(4-{[4-(buta-2,3-dien-1-yloxy)phenyl]methoxy}phenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)\C=C\C1=CC=C(OCC2=CC=C(OCC=C=C)C=C2)C=C1

InChI Identifier

InChI=1S/C21H20O4/c1-3-4-15-24-19-12-7-18(8-13-19)16-25-20-10-5-17(6-11-20)9-14-21(22)23-2/h4-14H,1,15-16H2,2H3/b14-9+

InChI Key

HLKPORZRDZAWMC-NTEUORMPSA-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
Xylaria sp.	NPAtlas	18569699

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Phenoxy compound
Phenol ether
Styrene
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
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	4.82	ALOGPS
logP	4.89	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	98.81 m³·mol⁻¹	ChemAxon
Polarizability	39.25 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

NPAtlas ID

NPA004263

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435598

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584273

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang SY, Xu ZL, Mao WW, She ZG, Tan N, Li CR, Lin YC: Four new aromatic allenic ethers from the fungus Xylaria sp. No. 2508. Nat Prod Res. 2008 May 10;22(7):612-7. doi: 10.1080/14786410701614010. [PubMed:18569699 ]

Showing NP-Card for (7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester (NP0007833)

MOL for NP0007833 ((7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester)

3D MOL for NP0007833 ((7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester)

3D SDF for NP0007833 ((7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester)

3D-SDF for NP0007833 ((7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester)

PDB for NP0007833 ((7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester)

3D PDB for NP0007833 ((7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester)

SMILES for NP0007833 ((7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester)

INCHI for NP0007833 ((7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester)

Structure for NP0007833 ((7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester)

3D Structure for NP0007833 ((7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester)