1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-one

• ChemBase ID: 305743
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: c1(cc(c(cc1)C(C(=O)Cc1ccc(cc1)O)O)OC)O
• Canonical SMILES: COc1cc(O)ccc1C(C(=O)Cc1ccc(cc1)O)O
• InChI: InChI=1S/C16H16O5/c1-21-15-9-12(18)6-7-13(15)16(20)14(19)8-10-2-4-11(17)5-3-10/h2-7,9,16-18,20H,8H2,1H3
• InChIKey: BAVJPTQBNBQJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-one
• IUPAC Traditional name: 1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-one
• Synonyms: 1-Hydroxy-1-(4-hydroxy-2-methoxyphenyl) -3-(4-hydroxyphenyl)propan-2-one

Database IDs

• CAS Number: 117614-84-3

CALCULATED PROPERTIES

• Acid pKa: 9.156552
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.294904
• LogD (pH = 7.4): 2.2874708
• Log P: 2.2949991
• Molar Refractivity: 77.4018 cm^3
• Polarizability: 29.873562 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.5