1-(2-hydroxy-4-methoxyphenyl)-2-phenylethan-1-one

• ChemBase ID: 79919
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: O=C(c1ccc(cc1O)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)Cc1ccccc1
• InChI: InChI=1S/C15H14O3/c1-18-12-7-8-13(15(17)10-12)14(16)9-11-5-3-2-4-6-11/h2-8,10,17H,9H2,1H3
• InChIKey: WYMYJTSWNPZKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4-methoxyphenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-4-methoxyphenyl)-2-phenylethanone
• Synonyms: 1-(2-hydroxy-4-methoxyphenyl)-2-phenylethan-1-one

Database IDs

• MDL Number: MFCD00218591
• PubChem SID: 162044682
• PubChem CID: 2775609

CALCULATED PROPERTIES

• Acid pKa: 10.023931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5539837
• LogD (pH = 7.4): 3.5529733
• Log P: 3.5539966
• Molar Refractivity: 69.6268 cm^3
• Polarizability: 26.777271 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true