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

Systemtic Name: 4-[[(E)-3-(3-bromanyl-5-methoxy-4-prop-2-enoxy-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic acid Openeye Name: 4-[[(E)-3-(4-allyloxy-3-bromo-5-methoxy-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic acid CAS Name: 4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyano-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid Traditional Name: 4-[[(E)-3-(4-allyloxy-3-bromo-5-methoxy-phenyl)-2-cyano-acryloyl]amino]benzoic acid Formula: C21H17BrN2O5 MolecularWeight: 457.27408

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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)OCC=C

Isomeric SMILES

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

InChI

InChI=1S/C21H17BrN2O5/c1-3-8-29-19-17(22)10-13(11-18(19)28-2)9-15(12-23)20(25)24-16-6-4-14(5-7-16)21(26)27/h3-7,9-11H,1,8H2,2H3,(H,24,25)(H,26,27)/b15-9+