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

Systemtic Name: 4-[(6-bromanyl-4-phenyl-3-propanoyl-1H-isoquinolin-2-yl)carbonyl]benzoic acid Openeye Name: 4-(6-bromo-4-phenyl-3-propanoyl-1H-isoquinoline-2-carbonyl)benzoic acid CAS Name: 4-[[6-bromo-3-(1-oxopropyl)-4-phenyl-1H-isoquinolin-2-yl]-oxomethyl]benzoic acid IUPAC Name: 4-(6-bromo-4-phenyl-3-propanoyl-1H-isoquinoline-2-carbonyl)benzoic acid Traditional Name: 4-(6-bromo-4-phenyl-3-propionyl-1H-isoquinoline-2-carbonyl)benzoic acid Formula: C26H20BrNO4 MolecularWeight: 490.3453

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=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

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