1-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propan-1-one

• ChemBase ID: 185980
• Molecular Formular: C18H20O6
• Molecular Mass: 332.3478
• Monoisotopic Mass: 332.12598836
• SMILES: C(=O)(C(Oc1c(OC)cccc1)CO)c1cc(c(cc1)OC)OC
• Canonical SMILES: OCC(C(=O)c1ccc(c(c1)OC)OC)Oc1ccccc1OC
• InChI: InChI=1S/C18H20O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17,19H,11H2,1-3H3
• InChIKey: LILXBGDHLUCSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propan-1-one
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propan-1-one

Database IDs

• PubChem SID: 164241890
• PubChem CID: 369617

CALCULATED PROPERTIES

• Acid pKa: 14.418116
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0966375
• LogD (pH = 7.4): 2.0966372
• Log P: 2.0966375
• Molar Refractivity: 87.8501 cm^3
• Polarizability: 34.37484 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds