4-[(E)-4-[2-(4-methylphenyl)-5-propoxy-phenyl]but-3-en-1-ynyl]benzoic acid

Systemtic Name: 4-[(E)-4-[2-(4-methylphenyl)-5-propoxy-phenyl]but-3-en-1-ynyl]benzoic acid Openeye Name: 4-[(E)-4-[5-propoxy-2-(p-tolyl)phenyl]but-3-en-1-ynyl]benzoic acid CAS Name: 4-[(E)-4-[2-(4-methylphenyl)-5-propoxyphenyl]but-3-en-1-ynyl]benzoic acid IUPAC Name: 4-[(E)-4-[2-(4-methylphenyl)-5-propoxyphenyl]but-3-en-1-ynyl]benzoic acid Traditional Name: 4-[(E)-4-[5-propoxy-2-(p-tolyl)phenyl]but-3-en-1-ynyl]benzoic acid Formula: C27H24O3 MolecularWeight: 396.47766

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC(=C(C=C1)C2=CC=C(C=C2)C)C=CC#CC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCCOC1=CC(=C(C=C1)C2=CC=C(C=C2)C)/C=C/C#CC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C27H24O3/c1-3-18-30-25-16-17-26(22-12-8-20(2)9-13-22)24(19-25)7-5-4-6-21-10-14-23(15-11-21)27(28)29/h5,7-17,19H,3,18H2,1-2H3,(H,28,29)/b7-5+