3-(4-methoxyphenyl)-1-[4-(2-phenylethynyl)phenyl]prop-2-en-1-one

• ChemBase ID: 82929
• Molecular Formular: C24H18O2
• Molecular Mass: 338.39852
• Monoisotopic Mass: 338.13067982
• SMILES: O=C(c1ccc(cc1)C#Cc1ccccc1)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)C#Cc1ccccc1
• InChI: InChI=1S/C24H18O2/c1-26-23-16-11-21(12-17-23)13-18-24(25)22-14-9-20(10-15-22)8-7-19-5-3-2-4-6-19/h2-6,9-18H,1H3
• InChIKey: RKPKPEGSYGZHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-[4-(2-phenylethynyl)phenyl]prop-2-en-1-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1-[4-(2-phenylethynyl)phenyl]prop-2-en-1-one
• Synonyms: 3-(4-methoxyphenyl)-1-[4-(2-phenyleth-1-ynyl)phenyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00830905
• PubChem SID: 162070048
• PubChem CID: 5709070

CALCULATED PROPERTIES

• Acid pKa: 17.147238
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8537235
• LogD (pH = 7.4): 5.8537235
• Log P: 5.8537235
• Molar Refractivity: 101.1768 cm^3
• Polarizability: 40.074184 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false