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

Systemtic Name: 4-[(6-bromanyl-1-oxidanylidene-4-phenyl-3-propanoyl-isoquinolin-2-yl)methyl]benzoic acid Openeye Name: 4-[(6-bromo-1-oxo-4-phenyl-3-propanoyl-2-isoquinolyl)methyl]benzoic acid CAS Name: 4-[[6-bromo-1-oxo-3-(1-oxopropyl)-4-phenyl-2-isoquinolinyl]methyl]benzoic acid IUPAC Name: 4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid Traditional Name: 4-[(6-bromo-1-keto-4-phenyl-3-propionyl-2-isoquinolyl)methyl]benzoic acid Formula: C26H20BrNO4 MolecularWeight: 490.3453

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=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

CCC(=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/C26H20BrNO4/c1-2-22(29)24-23(17-6-4-3-5-7-17)21-14-19(27)12-13-20(21)25(30)28(24)15-16-8-10-18(11-9-16)26(31)32/h3-14H,2,15H2,1H3,(H,31,32)