2-(1-benzofuran-2-yl)-1-(2,4-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 183569
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(oc2c(c1)cccc2)CC(=O)c1c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C16H12O4/c17-11-5-6-13(14(18)8-11)15(19)9-12-7-10-3-1-2-4-16(10)20-12/h1-8,17-18H,9H2
• InChIKey: BSEPKUCEKATJSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-1-(2,4-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)-1-(2,4-dihydroxyphenyl)ethanone

Database IDs

• PubChem SID: 164239479
• PubChem CID: 586500

CALCULATED PROPERTIES

• Acid pKa: 7.864664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4853685
• LogD (pH = 7.4): 3.360075
• Log P: 3.487227
• Molar Refractivity: 73.8631 cm^3
• Polarizability: 29.238464 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds