6-bromanyl-1-oxidanylidene-2-[[4-[[(E)-4-oxidanyl-4-oxidanylidene-but-2-enoyl]amino]phenyl]methyl]-4-phenyl-isoquinoline-3-carboxylic acid

Systemtic Name: 6-bromanyl-1-oxidanylidene-2-[[4-[[(E)-4-oxidanyl-4-oxidanylidene-but-2-enoyl]amino]phenyl]methyl]-4-phenyl-isoquinoline-3-carboxylic acid Openeye Name: 6-bromo-2-[[4-[[(E)-4-hydroxy-4-oxo-but-2-enoyl]amino]phenyl]methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylic acid CAS Name: 6-bromo-2-[[4-[[(E)-4-hydroxy-1,4-dioxobut-2-enyl]amino]phenyl]methyl]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 6-bromo-2-[[4-[[(E)-4-hydroxy-4-oxobut-2-enoyl]amino]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid Traditional Name: 6-bromo-2-[4-[[(E)-4-hydroxy-4-keto-but-2-enoyl]amino]benzyl]-1-keto-4-phenyl-isoquinoline-3-carboxylic acid Formula: C27H19BrN2O6 MolecularWeight: 547.35356

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Br)CC4=CC=C(C=C4)NC(=O)C=CC(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Br)CC4=CC=C(C=C4)NC(=O)/C=C/C(=O)O)C(=O)O

InChI

InChI=1S/C27H19BrN2O6/c28-18-8-11-20-21(14-18)24(17-4-2-1-3-5-17)25(27(35)36)30(26(20)34)15-16-6-9-19(10-7-16)29-22(31)12-13-23(32)33/h1-14H,15H2,(H,29,31)(H,32,33)(H,35,36)/b13-12+