6-bromanyl-2-[(3,4-dimethylphenyl)methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid

Systemtic Name: 6-bromanyl-2-[(3,4-dimethylphenyl)methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid Openeye Name: 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylic acid CAS Name: 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid Traditional Name: 6-bromo-2-(3,4-dimethylbenzyl)-1-keto-4-phenyl-isoquinoline-3-carboxylic acid Formula: C25H20BrNO3 MolecularWeight: 462.3352

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=O)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=O)O)C

InChI

InChI=1S/C25H20BrNO3/c1-15-8-9-17(12-16(15)2)14-27-23(25(29)30)22(18-6-4-3-5-7-18)21-13-19(26)10-11-20(21)24(27)28/h3-13H,14H2,1-2H3,(H,29,30)