44C

4'-(4-{4-[(2-CARBOXYPHENYL)AMINO]PHENOXY}BUTOXY)-1,1'-BIPHENYL-4-CARBOXYLIC ACID

Created:	2005-12-19
Last modified:	2011-06-04

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1 entries where 44C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	0
Bond Count	67
Aromatic Bond Count	25

2D diagram of 44C

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Chemical Component Summary
Name	4'-(4-{4-[(2-CARBOXYPHENYL)AMINO]PHENOXY}BUTOXY)-1,1'-BIPHENYL-4-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)	4-[4-[4-[4-[(2-carboxyphenyl)amino]phenoxy]butoxy]phenyl]benzoic acid
Formula	C₃₀ H₂₇ N O₆
Molecular Weight	497.538
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1ccc(cc1)c4ccc(OCCCCOc2ccc(cc2)Nc3ccccc3C(=O)O)cc4
SMILES	CACTVS	3.341	OC(=O)c1ccc(cc1)c2ccc(OCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O
Canonical SMILES	CACTVS	3.341	OC(=O)c1ccc(cc1)c2ccc(OCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O
InChI	InChI	1.03	InChI=1S/C30H27NO6/c32-29(33)23-9-7-21(8-10-23)22-11-15-25(16-12-22)36-19-3-4-20-37-26-17-13-24(14-18-26)31-28-6-2-1-5-27(28)30(34)35/h1-2,5-18,31H,3-4,19-20H2,(H,32,33)(H,34,35)
InChIKey	InChI	1.03	PBSDQYSNDJNJGR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	5327162

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