1-(5-butyl-2,4-dihydroxyphenyl)-2-phenylethan-1-one

• ChemBase ID: 181023
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c1(C(=O)Cc2ccccc2)c(cc(c(c1)CCCC)O)O
• Canonical SMILES: CCCCc1cc(C(=O)Cc2ccccc2)c(cc1O)O
• InChI: InChI=1S/C18H20O3/c1-2-3-9-14-11-15(18(21)12-16(14)19)17(20)10-13-7-5-4-6-8-13/h4-8,11-12,19,21H,2-3,9-10H2,1H3
• InChIKey: PWHXLVGLHQFALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-butyl-2,4-dihydroxyphenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(5-butyl-2,4-dihydroxyphenyl)-2-phenylethanone

Database IDs

• PubChem SID: 164236933
• PubChem CID: 1714560

CALCULATED PROPERTIES

• Acid pKa: 8.112102
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.254177
• LogD (pH = 7.4): 5.1787558
• Log P: 5.25523
• Molar Refractivity: 83.9887 cm^3
• Polarizability: 32.15611 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds