3-[[3-(3-chloranyl-5-ethoxy-4-propan-2-yloxy-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic acid

Systemtic Name: 3-[[3-(3-chloranyl-5-ethoxy-4-propan-2-yloxy-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic acid Openeye Name: 3-[[3-(3-chloro-5-ethoxy-4-isopropoxy-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic acid CAS Name: 3-[[3-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-2-cyano-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 3-[[3-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid Traditional Name: 3-[[3-(3-chloro-5-ethoxy-4-isopropoxy-phenyl)-2-cyano-acryloyl]amino]benzoic acid Formula: C22H21ClN2O5 MolecularWeight: 428.86554

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C=C(C#N)C(=O)NC2=CC=CC(=C2)C(=O)O)Cl)OC(C)C

Isomeric SMILES

CCOC1=C(C(=CC(=C1)C=C(C#N)C(=O)NC2=CC=CC(=C2)C(=O)O)Cl)OC(C)C

InChI

InChI=1S/C22H21ClN2O5/c1-4-29-19-10-14(9-18(23)20(19)30-13(2)3)8-16(12-24)21(26)25-17-7-5-6-15(11-17)22(27)28/h5-11,13H,4H2,1-3H3,(H,25,26)(H,27,28)