1EA

6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid

Created:	2012-12-20
Last modified:	2013-08-21

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1 entries where 1EA 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	23

2D diagram of 1EA

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Chemical Component Summary
Name	6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	6-fluoranyl-2-(2-methyl-4-phenoxy-5-propan-2-yl-phenyl)quinoline-4-carboxylic acid
Formula	C₂₆ H₂₂ F N O₃
Molecular Weight	415.456
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1c4cc(F)ccc4nc(c1)c3cc(c(Oc2ccccc2)cc3C)C(C)C
SMILES	CACTVS	3.370	CC(C)c1cc(c(C)cc1Oc2ccccc2)c3cc(C(O)=O)c4cc(F)ccc4n3
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(c(cc1c2cc(c3cc(ccc3n2)F)C(=O)O)C(C)C)Oc4ccccc4
Canonical SMILES	CACTVS	3.370	CC(C)c1cc(c(C)cc1Oc2ccccc2)c3cc(C(O)=O)c4cc(F)ccc4n3
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(c(cc1c2cc(c3cc(ccc3n2)F)C(=O)O)C(C)C)Oc4ccccc4
InChI	InChI	1.03	InChI=1S/C26H22FNO3/c1-15(2)19-13-20(16(3)11-25(19)31-18-7-5-4-6-8-18)24-14-22(26(29)30)21-12-17(27)9-10-23(21)28-24/h4-15H,1-3H3,(H,29,30)
InChIKey	InChI	1.03	KOLKCHJGWGJCTG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2385512
PubChem	71816353
ChEMBL	CHEMBL2385512

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