[1-[(4-bromophenyl)methyl]-1-cyano-2-(phenylcarbonyl)isoquinolin-7-yl] benzoate

Systemtic Name: [1-[(4-bromophenyl)methyl]-1-cyano-2-(phenylcarbonyl)isoquinolin-7-yl] benzoate Openeye Name: [2-benzoyl-1-[(4-bromophenyl)methyl]-1-cyano-7-isoquinolyl] benzoate CAS Name: benzoic acid [2-benzoyl-1-[(4-bromophenyl)methyl]-1-cyano-7-isoquinolinyl] ester IUPAC Name: [2-benzoyl-1-[(4-bromophenyl)methyl]-1-cyanoisoquinolin-7-yl] benzoate Traditional Name: benzoic acid [2-benzoyl-1-(4-bromobenzyl)-1-cyano-7-isoquinolyl] ester Formula: C31H21BrN2O3 MolecularWeight: 549.41404

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)N2C=CC3=C(C2(CC4=CC=C(C=C4)Br)C#N)C=C(C=C3)OC(=O)C5=CC=CC=C5

Isomeric SMILES

C1=CC=C(C=C1)C(=O)N2C=CC3=C(C2(CC4=CC=C(C=C4)Br)C#N)C=C(C=C3)OC(=O)C5=CC=CC=C5

InChI

InChI=1S/C31H21BrN2O3/c32-26-14-11-22(12-15-26)20-31(21-33)28-19-27(37-30(36)25-9-5-2-6-10-25)16-13-23(28)17-18-34(31)29(35)24-7-3-1-4-8-24/h1-19H,20H2