1-(2,4-dihydroxyphenyl)-2-(3,4-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 61306
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: c1(C(=O)Cc2cc(c(cc2)OC)OC)c(cc(cc1)O)O
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C16H16O5/c1-20-15-6-3-10(8-16(15)21-2)7-13(18)12-5-4-11(17)9-14(12)19/h3-6,8-9,17,19H,7H2,1-2H3
• InChIKey: LRXMMYWDVBYTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxyphenyl)-2-(3,4-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxyphenyl)-2-(3,4-dimethoxyphenyl)ethanone
• Synonyms: 1-(2,4-dihydroxyphenyl)-2-(3,4-dimethoxyphenyl)ethanone; 1-(2,4-Dihydroxyphenyl)-2-(3,4-dimethoxyphenyl)-ethanone

Database IDs

• CAS Number: 24126-98-5
• MDL Number: MFCD00597841
• PubChem SID: 162027047
• PubChem CID: 689038

CALCULATED PROPERTIES

• Acid pKa: 7.874374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0909424
• LogD (pH = 7.4): 2.9680936
• Log P: 3.09276
• Molar Refractivity: 78.0709 cm^3
• Polarizability: 29.917088 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.836

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Rare Derivatives of Natural Compounds