1-[(2-bromanyl-4,5-dimethoxy-phenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(2-bromanyl-4,5-dimethoxy-phenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(2-bromo-4,5-dimethoxy-phenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dichlorophenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[(2-bromo-4,5-dimethoxy-phenyl)-(3,4-dichlorophenyl)methyl]isonipecotic acid Formula: C21H22BrCl2NO4 MolecularWeight: 503.21368

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(C2=CC(=C(C=C2)Cl)Cl)N3CCC(CC3)C(=O)O)Br)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(C2=CC(=C(C=C2)Cl)Cl)N3CCC(CC3)C(=O)O)Br)OC

InChI

InChI=1S/C21H22BrCl2NO4/c1-28-18-10-14(15(22)11-19(18)29-2)20(13-3-4-16(23)17(24)9-13)25-7-5-12(6-8-25)21(26)27/h3-4,9-12,20H,5-8H2,1-2H3,(H,26,27)