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

Systemtic Name: 2-[(E)-4-[2-(4-methylphenyl)-4-propoxy-phenyl]but-3-en-1-ynyl]benzoate Openeye Name: 2-[(E)-4-[4-propoxy-2-(p-tolyl)phenyl]but-3-en-1-ynyl]benzoate CAS Name: 2-[(E)-4-[2-(4-methylphenyl)-4-propoxyphenyl]but-3-en-1-ynyl]benzoate IUPAC Name: 2-[(E)-4-[2-(4-methylphenyl)-4-propoxyphenyl]but-3-en-1-ynyl]benzoate Traditional Name: 2-[(E)-4-[4-propoxy-2-(p-tolyl)phenyl]but-3-en-1-ynyl]benzoate Formula: C27H23O3- MolecularWeight: 395.46972

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC(=C(C=C1)C=CC#CC2=CC=CC=C2C(=O)[O-])C3=CC=C(C=C3)C

Isomeric SMILES

CCCOC1=CC(=C(C=C1)/C=C/C#CC2=CC=CC=C2C(=O)[O-])C3=CC=C(C=C3)C

InChI

InChI=1S/C27H24O3/c1-3-18-30-24-17-16-22(26(19-24)23-14-12-20(2)13-15-23)10-5-4-8-21-9-6-7-11-25(21)27(28)29/h5-7,9-17,19H,3,18H2,1-2H3,(H,28,29)/p-1/b10-5+