4-[(6-bromanyl-3-ethanoyl-4-phenyl-1H-isoquinolin-2-yl)carbonyl]benzoic acid

Systemtic Name: 4-[(6-bromanyl-3-ethanoyl-4-phenyl-1H-isoquinolin-2-yl)carbonyl]benzoic acid Openeye Name: 4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)benzoic acid CAS Name: 4-[(3-acetyl-6-bromo-4-phenyl-1H-isoquinolin-2-yl)-oxomethyl]benzoic acid IUPAC Name: 4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)benzoic acid Traditional Name: 4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)benzoic acid Formula: C25H18BrNO4 MolecularWeight: 476.31872

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=C(C2=C(CN1C(=O)C3=CC=C(C=C3)C(=O)O)C=CC(=C2)Br)C4=CC=CC=C4

Isomeric SMILES

CC(=O)C1=C(C2=C(CN1C(=O)C3=CC=C(C=C3)C(=O)O)C=CC(=C2)Br)C4=CC=CC=C4

InChI

InChI=1S/C25H18BrNO4/c1-15(28)23-22(16-5-3-2-4-6-16)21-13-20(26)12-11-19(21)14-27(23)24(29)17-7-9-18(10-8-17)25(30)31/h2-13H,14H2,1H3,(H,30,31)