[(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 2-(3-bromophenyl)quinoline-4-carboxylate

Systemtic Name: [(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 2-(3-bromophenyl)quinoline-4-carboxylate Openeye Name: [(E)-4-amino-3-cyano-2-oxo-pent-3-enyl] 2-(3-bromophenyl)quinoline-4-carboxylate CAS Name: 2-(3-bromophenyl)-4-quinolinecarboxylic acid [(E)-4-amino-3-cyano-2-oxopent-3-enyl] ester IUPAC Name: [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(3-bromophenyl)quinoline-4-carboxylate Traditional Name: 2-(3-bromophenyl)cinchoninic acid [(E)-4-amino-3-cyano-2-keto-pent-3-enyl] ester Formula: C22H16BrN3O3 MolecularWeight: 450.28474

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C(C#N)C(=O)COC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC(=CC=C3)Br)N

Isomeric SMILES

C/C(=C(/C#N)\C(=O)COC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC(=CC=C3)Br)/N

InChI

InChI=1S/C22H16BrN3O3/c1-13(25)18(11-24)21(27)12-29-22(28)17-10-20(14-5-4-6-15(23)9-14)26-19-8-3-2-7-16(17)19/h2-10H,12,25H2,1H3/b18-13+