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

Systemtic Name: 3-[[3-(3-bromanyl-4-butan-2-yloxy-5-methoxy-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic acid Openeye Name: 3-[[3-(3-bromo-5-methoxy-4-sec-butoxy-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic acid CAS Name: 3-[[3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-cyano-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 3-[[3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid Traditional Name: 3-[[3-(3-bromo-5-methoxy-4-sec-butoxy-phenyl)-2-cyano-acryloyl]amino]benzoic acid Formula: C22H21BrN2O5 MolecularWeight: 473.31654

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)OC1=C(C=C(C=C1Br)C=C(C#N)C(=O)NC2=CC=CC(=C2)C(=O)O)OC

Isomeric SMILES

CCC(C)OC1=C(C=C(C=C1Br)C=C(C#N)C(=O)NC2=CC=CC(=C2)C(=O)O)OC

InChI

InChI=1S/C22H21BrN2O5/c1-4-13(2)30-20-18(23)9-14(10-19(20)29-3)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)