2-[[(E)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxy-phenyl)prop-2-enoyl]amino]benzoic acid

Systemtic Name: 2-[[(E)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxy-phenyl)prop-2-enoyl]amino]benzoic acid Openeye Name: 2-[[(E)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxy-phenyl)prop-2-enoyl]amino]benzoic acid CAS Name: 2-[[(E)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 2-[[(E)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]benzoic acid Traditional Name: 2-[[(E)-2-cyano-3-(3-ethoxy-4-propargyloxy-phenyl)acryloyl]amino]benzoic acid Formula: C22H18N2O5 MolecularWeight: 390.38872

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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)OCC#C

Isomeric SMILES

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

InChI

InChI=1S/C22H18N2O5/c1-3-11-29-19-10-9-15(13-20(19)28-4-2)12-16(14-23)21(25)24-18-8-6-5-7-17(18)22(26)27/h1,5-10,12-13H,4,11H2,2H3,(H,24,25)(H,26,27)/b16-12+