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

• ChemBase ID: 183909
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1(c(cc(cc1)O)O)C(=O)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C15H14O4/c1-10-2-5-12(6-3-10)19-9-15(18)13-7-4-11(16)8-14(13)17/h2-8,16-17H,9H2,1H3
• InChIKey: SLYZDIYAPIHHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239819
• PubChem CID: 899158

CALCULATED PROPERTIES

• Acid pKa: 7.7987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6019251
• LogD (pH = 7.4): 3.4593258
• Log P: 3.6040876
• Molar Refractivity: 71.4259 cm^3
• Polarizability: 27.309679 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