1-(2,4-dihydroxy-5-propylphenyl)-2-phenylethan-1-one

• ChemBase ID: 184331
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c1(C(=O)Cc2ccccc2)c(cc(c(c1)CCC)O)O
• Canonical SMILES: CCCc1cc(C(=O)Cc2ccccc2)c(cc1O)O
• InChI: InChI=1S/C17H18O3/c1-2-6-13-10-14(17(20)11-15(13)18)16(19)9-12-7-4-3-5-8-12/h3-5,7-8,10-11,18,20H,2,6,9H2,1H3
• InChIKey: QMUZCRBLWYTGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240241
• PubChem CID: 3499894

CALCULATED PROPERTIES

• Acid pKa: 8.113211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8096113
• LogD (pH = 7.4): 4.7343655
• Log P: 4.8106613
• Molar Refractivity: 79.3877 cm^3
• Polarizability: 30.312647 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds