1-(2,4-dihydroxy-3-methylphenyl)-2-(3-methoxyphenoxy)ethan-1-one

• ChemBase ID: 199934
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: c1(c(c(c(cc1)O)C)O)C(=O)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCC(=O)c1ccc(c(c1O)C)O
• InChI: InChI=1S/C16H16O5/c1-10-14(17)7-6-13(16(10)19)15(18)9-21-12-5-3-4-11(8-12)20-2/h3-8,17,19H,9H2,1-2H3
• InChIKey: NISLSHYYVXZYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxy-3-methylphenyl)-2-(3-methoxyphenoxy)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxy-3-methylphenyl)-2-(3-methoxyphenoxy)ethanone

Database IDs

• PubChem SID: 164255844
• PubChem CID: 908311

CALCULATED PROPERTIES

• Acid pKa: 8.224897
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4456043
• LogD (pH = 7.4): 3.3862581
• Log P: 3.4464164
• Molar Refractivity: 77.8891 cm^3
• Polarizability: 29.844124 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds