4-[1-cyano-2-(3-ethoxy-5-iodanyl-4-prop-2-ynoxy-phenyl)ethenyl]benzoic acid

Systemtic Name: 4-[1-cyano-2-(3-ethoxy-5-iodanyl-4-prop-2-ynoxy-phenyl)ethenyl]benzoic acid Openeye Name: 4-[1-cyano-2-(3-ethoxy-5-iodo-4-prop-2-ynoxy-phenyl)vinyl]benzoic acid CAS Name: 4-[1-cyano-2-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)ethenyl]benzoic acid IUPAC Name: 4-[1-cyano-2-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)ethenyl]benzoic acid Traditional Name: 4-[1-cyano-2-(3-ethoxy-5-iodo-4-propargyloxy-phenyl)vinyl]benzoic acid Formula: C21H16INO4 MolecularWeight: 473.26051

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C=C(C#N)C2=CC=C(C=C2)C(=O)O)I)OCC#C

Isomeric SMILES

CCOC1=C(C(=CC(=C1)C=C(C#N)C2=CC=C(C=C2)C(=O)O)I)OCC#C

InChI

InChI=1S/C21H16INO4/c1-3-9-27-20-18(22)11-14(12-19(20)26-4-2)10-17(13-23)15-5-7-16(8-6-15)21(24)25/h1,5-8,10-12H,4,9H2,2H3,(H,24,25)