0FW

4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid

Created:2011-06-17
Last modified:  2012-12-14

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count0
Bond Count56
Aromatic Bond Count24
2D diagram of 0FW

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Chemical Component Summary

Name4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid
Systematic Name (OpenEye OEToolkits)4-[3-[(4-phenylphenyl)carbonylamino]phenoxy]phthalic acid
FormulaC27 H19 N O6
Molecular Weight453.443
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c4cc(Oc1cccc(c1)NC(=O)c3ccc(c2ccccc2)cc3)ccc4C(=O)O
SMILESCACTVS3.370OC(=O)c1ccc(Oc2cccc(NC(=O)c3ccc(cc3)c4ccccc4)c2)cc1C(O)=O
SMILESOpenEye OEToolkits1.7.2c1ccc(cc1)c2ccc(cc2)C(=O)Nc3cccc(c3)Oc4ccc(c(c4)C(=O)O)C(=O)O
Canonical SMILESCACTVS3.370 OC(=O)c1ccc(Oc2cccc(NC(=O)c3ccc(cc3)c4ccccc4)c2)cc1C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.2 c1ccc(cc1)c2ccc(cc2)C(=O)Nc3cccc(c3)Oc4ccc(c(c4)C(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C27H19NO6/c29-25(19-11-9-18(10-12-19)17-5-2-1-3-6-17)28-20-7-4-8-21(15-20)34-22-13-14-23(26(30)31)24(16-22)27(32)33/h1-16H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyInChI1.03 RUUIIXBPIYJULM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 3107993
ChEMBL CHEMBL1462687