2-[[(E)-3-[4-(2-azanyl-2-oxidanylidene-ethoxy)-3-bromanyl-5-ethoxy-phenyl]-2-cyano-prop-2-enoyl]amino]benzoic acid

Systemtic Name: 2-[[(E)-3-[4-(2-azanyl-2-oxidanylidene-ethoxy)-3-bromanyl-5-ethoxy-phenyl]-2-cyano-prop-2-enoyl]amino]benzoic acid Openeye Name: 2-[[(E)-3-[4-(2-amino-2-oxo-ethoxy)-3-bromo-5-ethoxy-phenyl]-2-cyano-prop-2-enoyl]amino]benzoic acid CAS Name: 2-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 2-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid Traditional Name: 2-[[(E)-3-[4-(2-amino-2-keto-ethoxy)-3-bromo-5-ethoxy-phenyl]-2-cyano-acryloyl]amino]benzoic acid Formula: C21H18BrN3O6 MolecularWeight: 488.28812

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C=C(C#N)C(=O)NC2=CC=CC=C2C(=O)O)Br)OCC(=O)N

Isomeric SMILES

CCOC1=C(C(=CC(=C1)/C=C(\C#N)/C(=O)NC2=CC=CC=C2C(=O)O)Br)OCC(=O)N

InChI

InChI=1S/C21H18BrN3O6/c1-2-30-17-9-12(8-15(22)19(17)31-11-18(24)26)7-13(10-23)20(27)25-16-6-4-3-5-14(16)21(28)29/h3-9H,2,11H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b13-7+