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

• ChemBase ID: 61318
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: c1(c(cc(cc1)O)O)C(=O)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C15H14O5/c1-19-14-4-2-3-5-15(14)20-9-13(18)11-7-6-10(16)8-12(11)17/h2-8,16-17H,9H2,1H3
• InChIKey: MXHGJBZYDIITOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01546823
• PubChem SID: 162027059
• PubChem CID: 944619

CALCULATED PROPERTIES

• Acid pKa: 7.798692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9308326
• LogD (pH = 7.4): 2.788231
• Log P: 2.932995
• Molar Refractivity: 72.8479 cm^3
• Polarizability: 28.08344 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false