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

Systemtic Name: 3-[[3-[3-bromanyl-4-(carboxymethyloxy)phenyl]-2-cyano-prop-2-enoyl]amino]benzoic acid Openeye Name: 3-[[3-[3-bromo-4-(carboxymethyloxy)phenyl]-2-cyano-prop-2-enoyl]amino]benzoic acid CAS Name: 3-[[3-[3-bromo-4-(carboxymethyloxy)phenyl]-2-cyano-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 3-[[3-[3-bromo-4-(carboxymethyloxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid Traditional Name: 3-[[3-[3-bromo-4-(carboxymethyloxy)phenyl]-2-cyano-acryloyl]amino]benzoic acid Formula: C19H13BrN2O6 MolecularWeight: 445.22032

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H13BrN2O6/c20-15-7-11(4-5-16(15)28-10-17(23)24)6-13(9-21)18(25)22-14-3-1-2-12(8-14)19(26)27/h1-8H,10H2,(H,22,25)(H,23,24)(H,26,27)