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

Systemtic Name: 3-[[3-(3-bromanyl-5-methoxy-4-prop-2-ynoxy-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic acid Openeye Name: 3-[[3-(3-bromo-5-methoxy-4-prop-2-ynoxy-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic acid CAS Name: 3-[[3-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 3-[[3-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid Traditional Name: 3-[[3-(3-bromo-5-methoxy-4-propargyloxy-phenyl)-2-cyano-acryloyl]amino]benzoic acid Formula: C21H15BrN2O5 MolecularWeight: 455.2582

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H15BrN2O5/c1-3-7-29-19-17(22)9-13(10-18(19)28-2)8-15(12-23)20(25)24-16-6-4-5-14(11-16)21(26)27/h1,4-6,8-11H,7H2,2H3,(H,24,25)(H,26,27)