4-[(6-bromanyl-3-methoxycarbonyl-1-oxidanylidene-4-phenyl-isoquinolin-2-yl)methyl]benzoic acid

Systemtic Name: 4-[(6-bromanyl-3-methoxycarbonyl-1-oxidanylidene-4-phenyl-isoquinolin-2-yl)methyl]benzoic acid Openeye Name: 4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenyl-2-isoquinolyl)methyl]benzoic acid CAS Name: 4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenyl-2-isoquinolinyl)methyl]benzoic acid IUPAC Name: 4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoic acid Traditional Name: 4-[(6-bromo-3-carbomethoxy-1-keto-4-phenyl-2-isoquinolyl)methyl]benzoic acid Formula: C25H18BrNO5 MolecularWeight: 492.31812

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(C=CC(=C2)Br)C(=O)N1CC3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=C(C2=C(C=CC(=C2)Br)C(=O)N1CC3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C25H18BrNO5/c1-32-25(31)22-21(16-5-3-2-4-6-16)20-13-18(26)11-12-19(20)23(28)27(22)14-15-7-9-17(10-8-15)24(29)30/h2-13H,14H2,1H3,(H,29,30)