1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenoxy)ethan-1-one

• ChemBase ID: 198872
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: c1(c(cc(cc1)O)O)C(=O)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C15H14O5/c1-19-11-3-5-12(6-4-11)20-9-15(18)13-7-2-10(16)8-14(13)17/h2-8,16-17H,9H2,1H3
• InChIKey: GJESQJQIJJOFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254782
• PubChem CID: 729354

CALCULATED PROPERTIES

• Acid pKa: 7.7987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9308326
• LogD (pH = 7.4): 2.788233
• Log P: 2.932995
• Molar Refractivity: 72.8479 cm^3
• Polarizability: 28.081057 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds