3-[4-(3-bromanyl-4,5-dimethoxy-phenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxidanylidene-isoquinolin-2-yl]benzoic acid

Systemtic Name: 3-[4-(3-bromanyl-4,5-dimethoxy-phenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxidanylidene-isoquinolin-2-yl]benzoic acid Openeye Name: 3-[4-(3-bromo-4,5-dimethoxy-phenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxo-2-isoquinolyl]benzoic acid CAS Name: 3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxo-2-isoquinolinyl]benzoic acid IUPAC Name: 3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]benzoic acid Traditional Name: 3-[4-(3-bromo-4,5-dimethoxy-phenyl)-3-carbomethoxy-1-keto-6,7-dimethoxy-2-isoquinolyl]benzoic acid Formula: C28H24BrNO9 MolecularWeight: 598.39546

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)C2=C(N(C(=O)C3=CC(=C(C=C32)OC)OC)C4=CC=CC(=C4)C(=O)O)C(=O)OC)Br)OC

Isomeric SMILES

COC1=C(C(=CC(=C1)C2=C(N(C(=O)C3=CC(=C(C=C32)OC)OC)C4=CC=CC(=C4)C(=O)O)C(=O)OC)Br)OC

InChI

InChI=1S/C28H24BrNO9/c1-35-20-12-17-18(13-21(20)36-2)26(31)30(16-8-6-7-14(9-16)27(32)33)24(28(34)39-5)23(17)15-10-19(29)25(38-4)22(11-15)37-3/h6-13H,1-5H3,(H,32,33)