1-(2-hydroxy-5-methylphenyl)-2-phenylethan-1-one

• ChemBase ID: 79917
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: O=C(c1cc(ccc1O)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)Cc1ccccc1)O
• InChI: InChI=1S/C15H14O2/c1-11-7-8-14(16)13(9-11)15(17)10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3
• InChIKey: LKOPRDNSXNVRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-5-methylphenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-5-methylphenyl)-2-phenylethanone
• Synonyms: 1-(2-hydroxy-5-methylphenyl)-2-phenylethan-1-one

Database IDs

• MDL Number: MFCD00082971
• PubChem SID: 162044680
• PubChem CID: 585551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.225085
• LogD (pH = 7.4): 4.2247205
• Log P: 4.225089
• Molar Refractivity: 68.2048 cm^3
• Polarizability: 26.037966 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.467781