3-[[3-[3-bromanyl-4-(carboxymethyloxy)-5-chloranyl-phenyl]-2-cyano-prop-2-enoyl]amino]benzoic acid

Systemtic Name: 3-[[3-[3-bromanyl-4-(carboxymethyloxy)-5-chloranyl-phenyl]-2-cyano-prop-2-enoyl]amino]benzoic acid Openeye Name: 3-[[3-[3-bromo-4-(carboxymethyloxy)-5-chloro-phenyl]-2-cyano-prop-2-enoyl]amino]benzoic acid CAS Name: 3-[[3-[3-bromo-4-(carboxymethyloxy)-5-chlorophenyl]-2-cyano-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 3-[[3-[3-bromo-4-(carboxymethyloxy)-5-chlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid Traditional Name: 3-[[3-[3-bromo-4-(carboxymethyloxy)-5-chloro-phenyl]-2-cyano-acryloyl]amino]benzoic acid Formula: C19H12BrClN2O6 MolecularWeight: 479.66538

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC(=O)C(=CC2=CC(=C(C(=C2)Br)OCC(=O)O)Cl)C#N)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)NC(=O)C(=CC2=CC(=C(C(=C2)Br)OCC(=O)O)Cl)C#N)C(=O)O

InChI

InChI=1S/C19H12BrClN2O6/c20-14-5-10(6-15(21)17(14)29-9-16(24)25)4-12(8-22)18(26)23-13-3-1-2-11(7-13)19(27)28/h1-7H,9H2,(H,23,26)(H,24,25)(H,27,28)