LF8

(2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid

Created:	2014-01-03
Last modified:	2014-07-02

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1 entries where LF8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	1
Bond Count	64
Aromatic Bond Count	18

2D diagram of LF8

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Chemical Component Summary
Name	(2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula	C₂₇ H₃₀ Cl N O₃
Molecular Weight	451.985
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(OC(C)(C)C)c1c(c(c(nc1C)c2ccc(c(c2)C)C)C)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	Cc1ccc(cc1C)c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c(c2C)c3ccc(Cl)cc3
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1C)c2c(c(c(c(n2)C)C(C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)C
Canonical SMILES	CACTVS	3.385	Cc1ccc(cc1C)c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c2C)c3ccc(Cl)cc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1C)c2c(c(c(c(n2)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)C
InChI	InChI	1.03	InChI=1S/C27H30ClNO3/c1-15-8-9-20(14-16(15)2)24-17(3)22(19-10-12-21(28)13-11-19)23(18(4)29-24)25(26(30)31)32-27(5,6)7/h8-14,25H,1-7H3,(H,30,31)/t25-/m0/s1
InChIKey	InChI	1.03	DQQCEFPUGHRAEE-VWLOTQADSA-N

Related Resource References

Resource Name	Reference
PubChem	49804783
ChEMBL	CHEMBL3287924

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