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

Systemtic Name: 4-[[3-(3-bromanyl-5-methoxy-4-oxidanyl-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic acid Openeye Name: 4-[[3-(3-bromo-4-hydroxy-5-methoxy-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic acid CAS Name: 4-[[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 4-[[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid Traditional Name: 4-[[3-(3-bromo-4-hydroxy-5-methoxy-phenyl)-2-cyano-acryloyl]amino]benzoic acid Formula: C18H13BrN2O5 MolecularWeight: 417.21022

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)C=C(C#N)C(=O)NC2=CC=C(C=C2)C(=O)O)Br)O

Isomeric SMILES

COC1=C(C(=CC(=C1)C=C(C#N)C(=O)NC2=CC=C(C=C2)C(=O)O)Br)O

InChI

InChI=1S/C18H13BrN2O5/c1-26-15-8-10(7-14(19)16(15)22)6-12(9-20)17(23)21-13-4-2-11(3-5-13)18(24)25/h2-8,22H,1H3,(H,21,23)(H,24,25)