1MF

4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid

Created:	2013-03-27
Last modified:	2013-11-20

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1 entries where 1MF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	86
Chiral Atom Count	0
Bond Count	90
Aromatic Bond Count	30

2D diagram of 1MF

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Chemical Component Summary
Name	4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[[(5-oxidanyl-5-oxidanylidene-pentyl)-[2-[2-[[4-(4-phenoxyphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
Formula	C₄₀ H₃₉ N O₆
Molecular Weight	629.741
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)CN(CCCCC(=O)O)CCc5ccccc5OCc4ccc(c3ccc(Oc2ccccc2)cc3)cc4
SMILES	CACTVS	3.370	OC(=O)CCCCN(CCc1ccccc1OCc2ccc(cc2)c3ccc(Oc4ccccc4)cc3)Cc5ccc(cc5)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)Oc2ccc(cc2)c3ccc(cc3)COc4ccccc4CCN(CCCCC(=O)O)Cc5ccc(cc5)C(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)CCCCN(CCc1ccccc1OCc2ccc(cc2)c3ccc(Oc4ccccc4)cc3)Cc5ccc(cc5)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)Oc2ccc(cc2)c3ccc(cc3)COc4ccccc4CCN(CCCCC(=O)O)Cc5ccc(cc5)C(=O)O
InChI	InChI	1.03	InChI=1S/C40H39NO6/c42-39(43)12-6-7-26-41(28-30-13-19-35(20-14-30)40(44)45)27-25-34-8-4-5-11-38(34)46-29-31-15-17-32(18-16-31)33-21-23-37(24-22-33)47-36-9-2-1-3-10-36/h1-5,8-11,13-24H,6-7,12,25-29H2,(H,42,43)(H,44,45)
InChIKey	InChI	1.03	KJMQIQGZRNYQSS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71816191
ChEMBL	CHEMBL3040659

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