[2-[4-(4-nitrophenoxy)phenyl]-2-oxidanylidene-ethyl] 6-bromanyl-8-ethyl-3-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate

Systemtic Name: [2-[4-(4-nitrophenoxy)phenyl]-2-oxidanylidene-ethyl] 6-bromanyl-8-ethyl-3-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate Openeye Name: [2-[4-(4-nitrophenoxy)phenyl]-2-oxo-ethyl] 2-(4-benzyloxyphenyl)-6-bromo-8-ethyl-3-methyl-quinoline-4-carboxylate CAS Name: 6-bromo-8-ethyl-3-methyl-2-(4-phenylmethoxyphenyl)-4-quinolinecarboxylic acid [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-bromo-8-ethyl-3-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate Traditional Name: 2-(4-benzoxyphenyl)-6-bromo-8-ethyl-3-methyl-cinchoninic acid [2-keto-2-[4-(4-nitrophenoxy)phenyl]ethyl] ester Formula: C40H31BrN2O7 MolecularWeight: 731.58734

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C2C(=CC(=C1)Br)C(=C(C(=N2)C3=CC=C(C=C3)OCC4=CC=CC=C4)C)C(=O)OCC(=O)C5=CC=C(C=C5)OC6=CC=C(C=C6)[N+](=O)[O-]

Isomeric SMILES

CCC1=C2C(=CC(=C1)Br)C(=C(C(=N2)C3=CC=C(C=C3)OCC4=CC=CC=C4)C)C(=O)OCC(=O)C5=CC=C(C=C5)OC6=CC=C(C=C6)[N+](=O)[O-]

InChI

InChI=1S/C40H31BrN2O7/c1-3-27-21-30(41)22-35-37(25(2)38(42-39(27)35)29-11-15-32(16-12-29)48-23-26-7-5-4-6-8-26)40(45)49-24-36(44)28-9-17-33(18-10-28)50-34-19-13-31(14-20-34)43(46)47/h4-22H,3,23-24H2,1-2H3