1-(2-hydroxyphenyl)-2-phenoxyethan-1-one

• ChemBase ID: 79905
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: O=C(c1ccccc1O)COc1ccccc1
• Canonical SMILES: O=C(c1ccccc1O)COc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)10-17-11-6-2-1-3-7-11/h1-9,15H,10H2
• InChIKey: OIFBGVKQUVURTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-(2-hydroxyphenyl)-2-phenoxyethanone
• Synonyms: 1-(2-hydroxyphenyl)-2-phenoxyethan-1-one

Database IDs

• MDL Number: MFCD00218569
• PubChem SID: 162044668
• PubChem CID: 577906

CALCULATED PROPERTIES

• Acid pKa: 10.028865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.394219
• LogD (pH = 7.4): 3.3932195
• Log P: 3.3942316
• Molar Refractivity: 64.4038 cm^3
• Polarizability: 24.936491 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true