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

• ChemBase ID: 181388
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1(C(=O)Cc2ccccc2)c(cc(c(c1)CC)O)O
• Canonical SMILES: CCc1cc(C(=O)Cc2ccccc2)c(cc1O)O
• InChI: InChI=1S/C16H16O3/c1-2-12-9-13(16(19)10-14(12)17)15(18)8-11-6-4-3-5-7-11/h3-7,9-10,17,19H,2,8H2,1H3
• InChIKey: TYEPLJPAMSQUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237298
• PubChem CID: 853076

CALCULATED PROPERTIES

• Acid pKa: 8.125829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3650727
• LogD (pH = 7.4): 4.291802
• Log P: 4.3660927
• Molar Refractivity: 74.7867 cm^3
• Polarizability: 28.46975 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds