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

• ChemBase ID: 82930
• Molecular Formular: C23H15ClO
• Molecular Mass: 342.8176
• Monoisotopic Mass: 342.08114278
• SMILES: O=C(c1ccc(cc1)C#Cc1ccccc1)/C=C/c1c(cccc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)C#Cc1ccccc1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C23H15ClO/c24-22-9-5-4-8-20(22)16-17-23(25)21-14-12-19(13-15-21)11-10-18-6-2-1-3-7-18/h1-9,12-17H
• InChIKey: SSUIJQHAMVDKLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00830906
• PubChem SID: 162070049
• PubChem CID: 5709071

CALCULATED PROPERTIES

• Acid pKa: 16.42149
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.6154394
• LogD (pH = 7.4): 6.6154394
• Log P: 6.6154394
• Molar Refractivity: 99.5184 cm^3
• Polarizability: 39.39921 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false