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Summary Geometry Related PDB entries

A1IJD

Summary

Name:	6-chloranyl-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-1~{H}-quinolin-4-one
Formula:	C24 H17 Cl F3 N O4
Formal charge:	0
Formula weight:	475.844 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-chloranyl-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-1~{H}-quinolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H17ClF3NO4/c1-13-22(23(30)18-11-19(25)21(31-2)12-20(18)29-13)14-3-5-15(6-4-14)32-16-7-9-17(10-8-16)33-24(26,27)28/h3-12H,1-2H3,(H,29,30)
InChIKey	InChI	1.06	WZDNKHCQIZRDKW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2NC(=C(C(=O)c2cc1Cl)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)C
SMILES	CACTVS	3.385	COc1cc2NC(=C(C(=O)c2cc1Cl)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)c2cc(c(cc2N1)OC)Cl)c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)c2cc(c(cc2N1)OC)Cl)c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F

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