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Summary Geometry Related PDB entries

I2Q

Summary

Name:	3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
Synonyms:	3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
Formula:	C24 H18 F3 N O2
Formal charge:	0
Formula weight:	409.4 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H18F3NO2/c1-15-22(28-21-5-3-2-4-20(21)23(15)29)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)30-24(25,26)27/h2-13H,14H2,1H3,(H,28,29)
InChIKey	InChI	1.06	AYYGEPUZBKGCLO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(Nc2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
SMILES	CACTVS	3.385	CC1=C(Nc2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(Nc2ccccc2C1=O)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(Nc2ccccc2C1=O)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F

223532

PDB entries from 2024-08-07

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