1-(2,4-dihydroxyphenyl)-2-phenoxyethan-1-one

• ChemBase ID: 79907
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: O=C(c1ccc(cc1O)O)COc1ccccc1
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)COc1ccccc1
• InChI: InChI=1S/C14H12O4/c15-10-6-7-12(13(16)8-10)14(17)9-18-11-4-2-1-3-5-11/h1-8,15-16H,9H2
• InChIKey: TZMXCFNRWDJQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxyphenyl)-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxyphenyl)-2-phenoxyethanone
• Synonyms: 1-(2,4-dihydroxyphenyl)-2-phenoxyethan-1-one

Database IDs

• MDL Number: MFCD00218571
• PubChem SID: 162044670
• PubChem CID: 677577

CALCULATED PROPERTIES

• Acid pKa: 7.7987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0885038
• LogD (pH = 7.4): 2.9459045
• Log P: 3.0906663
• Molar Refractivity: 66.3847 cm^3
• Polarizability: 25.548002 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