1-(2-hydroxy-4-methylphenyl)-3-phenylprop-2-en-1-one

• ChemBase ID: 81844
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: O=C(c1c(cc(cc1)C)O)/C=C/c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C16H14O2/c1-12-7-9-14(16(18)11-12)15(17)10-8-13-5-3-2-4-6-13/h2-11,18H,1H3
• InChIKey: MUGOFUACMPDNFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4-methylphenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxy-4-methylphenyl)-3-phenylprop-2-en-1-one
• Synonyms: 1-(2-hydroxy-4-methylphenyl)-3-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00208275
• PubChem SID: 162068963
• PubChem CID: 5708870

CALCULATED PROPERTIES

• Acid pKa: 8.294853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7494903
• LogD (pH = 7.4): 4.6984954
• Log P: 4.750181
• Molar Refractivity: 73.8991 cm^3
• Polarizability: 27.724457 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true