1-(2,4-dihydroxy-5-propylphenyl)-2-(pyridin-2-yl)ethan-1-one

• ChemBase ID: 182060
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1(C(=O)Cc2ncccc2)c(cc(c(c1)CCC)O)O
• Canonical SMILES: CCCc1cc(C(=O)Cc2ccccn2)c(cc1O)O
• InChI: InChI=1S/C16H17NO3/c1-2-5-11-8-13(16(20)10-14(11)18)15(19)9-12-6-3-4-7-17-12/h3-4,6-8,10,18,20H,2,5,9H2,1H3
• InChIKey: WPSHMQZFBODIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxy-5-propylphenyl)-2-(pyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxy-5-propylphenyl)-2-(pyridin-2-yl)ethanone

Database IDs

• PubChem SID: 164237970
• PubChem CID: 3666700

CALCULATED PROPERTIES

• Acid pKa: 8.107974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9484465
• LogD (pH = 7.4): 3.901034
• Log P: 3.9788392
• Molar Refractivity: 76.8588 cm^3
• Polarizability: 29.412157 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds