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Summary Geometry Related PDB entries

TY4

Summary

Name:	4-bromo-2-({[(2-chlorophenyl)carbonyl]amino}methyl)-6-methylphenyl 2,4-dichlorobenzoate
Formula:	C22 H15 Br Cl3 N O3
Formal charge:	0
Formula weight:	527.622 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	4-bromo-2-({[(2-chlorophenyl)carbonyl]amino}methyl)-6-methylphenyl 2,4-dichlorobenzoate
OpenEye OEToolkits	1.6.1	[4-bromo-2-[[(2-chlorophenyl)carbonylamino]methyl]-6-methyl-phenyl] 2,4-dichlorobenzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	Brc2cc(c(OC(=O)c1ccc(Cl)cc1Cl)c(c2)CNC(=O)c3ccccc3Cl)C
SMILES_CANONICAL	CACTVS	3.352	Cc1cc(Br)cc(CNC(=O)c2ccccc2Cl)c1OC(=O)c3ccc(Cl)cc3Cl
SMILES	CACTVS	3.352	Cc1cc(Br)cc(CNC(=O)c2ccccc2Cl)c1OC(=O)c3ccc(Cl)cc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1cc(cc(c1OC(=O)c2ccc(cc2Cl)Cl)CNC(=O)c3ccccc3Cl)Br
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(cc(c1OC(=O)c2ccc(cc2Cl)Cl)CNC(=O)c3ccccc3Cl)Br
InChI	InChI	1.03	InChI=1S/C22H15BrCl3NO3/c1-12-8-14(23)9-13(11-27-21(28)16-4-2-3-5-18(16)25)20(12)30-22(29)17-7-6-15(24)10-19(17)26/h2-10H,11H2,1H3,(H,27,28)
InChIKey	InChI	1.03	ZKSVHHXAFVAAHC-UHFFFAOYSA-N

251801

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