1-[4-(benzyloxy)-2-hydroxy-3-methoxyphenyl]ethan-1-one

• ChemBase ID: 79510
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: O(c1ccc(c(c1OC)O)C(=O)C)Cc1ccccc1
• Canonical SMILES: COc1c(OCc2ccccc2)ccc(c1O)C(=O)C
• InChI: InChI=1S/C16H16O4/c1-11(17)13-8-9-14(16(19-2)15(13)18)20-10-12-6-4-3-5-7-12/h3-9,18H,10H2,1-2H3
• InChIKey: DXSKBCGJZIJDSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)-2-hydroxy-3-methoxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)-2-hydroxy-3-methoxyphenyl]ethanone
• Synonyms: 1-[4-(benzyloxy)-2-hydroxy-3-methoxyphenyl]ethan-1-one

Database IDs

• MDL Number: MFCD00100625
• PubChem SID: 162044273
• PubChem CID: 2775157

CALCULATED PROPERTIES

• Acid pKa: 10.656629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2864556
• LogD (pH = 7.4): 3.28622
• Log P: 3.2864585
• Molar Refractivity: 75.9807 cm^3
• Polarizability: 29.296577 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true