O2N

5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid

Created: 2011-06-30
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count0
Bond Count82
Aromatic Bond Count24
2D diagram of O2N
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Chemical Component Summary

Name5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-[[[2-[bis(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
FormulaC35 H34 N2 O7
Molecular Weight594.654
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(c1ccc(OC)cc1)c2ccc(OC)cc2)c3ccccc3CN(C/C=C)Cc4ccc5OCOc5c4C(=O)O
SMILESCACTVS3.385COc1ccc(cc1)C(NC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)c5ccc(OC)cc5
SMILESOpenEye OEToolkits1.9.2COc1ccc(cc1)C(c2ccc(cc2)OC)NC(=O)c3ccccc3CN(CC=C)Cc4ccc5c(c4C(=O)O)OCO5
Canonical SMILESCACTVS3.385 COc1ccc(cc1)C(NC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)c5ccc(OC)cc5
Canonical SMILESOpenEye OEToolkits1.9.2 COc1ccc(cc1)C(c2ccc(cc2)OC)NC(=O)c3ccccc3CN(CC=C)Cc4ccc5c(c4C(=O)O)OCO5
InChIInChI1.03 InChI=1S/C35H34N2O7/c1-4-19-37(21-26-13-18-30-33(44-22-43-30)31(26)35(39)40)20-25-7-5-6-8-29(25)34(38)36-32(23-9-14-27(41-2)15-10-23)24-11-16-28(42-3)17-12-24/h4-18,32H,1,19-22H2,2-3H3,(H,36,38)(H,39,40)
InChIKeyInChI1.03 BHZUDEPAXPIUNZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 72200742, 57345916
ChEMBL CHEMBL3125908