4-hydroxy-3,4-diphenylcyclopent-2-en-1-one

• ChemBase ID: 230653
• Molecular Formular: C17H14O2
• Molecular Mass: 250.29186
• Monoisotopic Mass: 250.09937969
• SMILES: C1(C(=CC(=O)C1)c1ccccc1)(c1ccccc1)O
• Canonical SMILES: O=C1C=C(C(C1)(O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H14O2/c18-15-11-16(13-7-3-1-4-8-13)17(19,12-15)14-9-5-2-6-10-14/h1-11,19H,12H2
• InChIKey: UYKCAQGCJCECGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,4-diphenylcyclopent-2-en-1-one
• IUPAC Traditional name: 4-hydroxy-3,4-diphenylcyclopent-2-en-1-one
• Synonyms: 4-Hydroxy-3,4-diphenyl-cyclopent-2-enone

Database IDs

• CAS Number: 5587-78-0
• MDL Number: MFCD00134790
• PubChem SID: 164286563
• PubChem CID: 227383

CALCULATED PROPERTIES

• Acid pKa: 13.188336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1306858
• LogD (pH = 7.4): 3.130685
• Log P: 3.1306858
• Molar Refractivity: 74.9804 cm^3
• Polarizability: 28.93786 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.694

Product Information

• Purity: 95%