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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1 entries where 0FW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	24

2D diagram of 0FW

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Chemical Component Summary
Name	4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid
Systematic Name (OpenEye OEToolkits)	4-[3-[(4-phenylphenyl)carbonylamino]phenoxy]phthalic acid
Formula	C₂₇ H₁₉ N O₆
Molecular Weight	453.443
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c4cc(Oc1cccc(c1)NC(=O)c3ccc(c2ccccc2)cc3)ccc4C(=O)O
SMILES	CACTVS	3.370	OC(=O)c1ccc(Oc2cccc(NC(=O)c3ccc(cc3)c4ccccc4)c2)cc1C(O)=O
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)c2ccc(cc2)C(=O)Nc3cccc(c3)Oc4ccc(c(c4)C(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)c1ccc(Oc2cccc(NC(=O)c3ccc(cc3)c4ccccc4)c2)cc1C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)c2ccc(cc2)C(=O)Nc3cccc(c3)Oc4ccc(c(c4)C(=O)O)C(=O)O
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	RUUIIXBPIYJULM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	3107993
ChEMBL	CHEMBL1462687

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