1-[4-(benzyloxy)-2,3-dihydroxyphenyl]ethan-1-one

• ChemBase ID: 84945
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: O(c1ccc(c(c1O)O)C(=O)C)Cc1ccccc1
• Canonical SMILES: Oc1c(OCc2ccccc2)ccc(c1O)C(=O)C
• InChI: InChI=1S/C15H14O4/c1-10(16)12-7-8-13(15(18)14(12)17)19-9-11-5-3-2-4-6-11/h2-8,17-18H,9H2,1H3
• InChIKey: ATPRISWXCSYAJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220205
• PubChem SID: 162072061
• PubChem CID: 12860118

CALCULATED PROPERTIES

• Acid pKa: 9.606061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1405308
• LogD (pH = 7.4): 3.137892
• Log P: 3.1405644
• Molar Refractivity: 71.4984 cm^3
• Polarizability: 27.385798 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true