2-(2-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one

• ChemBase ID: 191811
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: c1(C(=O)Cc2c(OC)cccc2)c(cc(cc1O)O)O
• Canonical SMILES: COc1ccccc1CC(=O)c1c(O)cc(cc1O)O
• InChI: InChI=1S/C15H14O5/c1-20-14-5-3-2-4-9(14)6-11(17)15-12(18)7-10(16)8-13(15)19/h2-5,7-8,16,18-19H,6H2,1H3
• InChIKey: JXHCBDZUPWMLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(2-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethanone

Database IDs

• PubChem SID: 164247721
• PubChem CID: 905962

CALCULATED PROPERTIES

• Acid pKa: 7.998461
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.5954998
• LogD (pH = 7.4): 3.499965
• Log P: 3.596866
• Molar Refractivity: 73.5886 cm^3
• Polarizability: 28.01305 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds