1-(2,4-dihydroxy-3-methylphenyl)-2-phenoxyethan-1-one

• ChemBase ID: 203697
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1(c(c(c(cc1)O)C)O)C(=O)COc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1O)C)O)COc1ccccc1
• InChI: InChI=1S/C15H14O4/c1-10-13(16)8-7-12(15(10)18)14(17)9-19-11-5-3-2-4-6-11/h2-8,16,18H,9H2,1H3
• InChIKey: OKEBGQSBGDUWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxy-3-methylphenyl)-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxy-3-methylphenyl)-2-phenoxyethanone

Database IDs

• PubChem SID: 164259607
• PubChem CID: 1766852

CALCULATED PROPERTIES

• Acid pKa: 8.224897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6032755
• LogD (pH = 7.4): 3.5439293
• Log P: 3.6040876
• Molar Refractivity: 71.4259 cm^3
• Polarizability: 27.312223 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds