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

• ChemBase ID: 82927
• Molecular Formular: C23H16O
• Molecular Mass: 308.37254
• Monoisotopic Mass: 308.12011513
• SMILES: O=C(c1ccc(cc1)C#Cc1ccccc1)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)C#Cc1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C23H16O/c24-23(18-15-20-9-5-2-6-10-20)22-16-13-21(14-17-22)12-11-19-7-3-1-4-8-19/h1-10,13-18H
• InChIKey: PVULYECFODNOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00830903
• PubChem SID: 162070046
• PubChem CID: 5709068

CALCULATED PROPERTIES

• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 16.975302
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0113945
• LogD (pH = 7.4): 6.0113945
• Log P: 6.0113945
• Molar Refractivity: 94.7136 cm^3
• Polarizability: 37.60708 Å^3