3-(2,4-dimethoxyphenyl)-7-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 212913
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC(=O)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1cc2ccc(cc2oc1=O)OCC(=O)C
• InChI: InChI=1S/C20H18O6/c1-12(21)11-25-15-5-4-13-8-17(20(22)26-18(13)10-15)16-7-6-14(23-2)9-19(16)24-3/h4-10H,11H2,1-3H3
• InChIKey: OGEKFTKTFOPEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-7-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)-7-(2-oxopropoxy)chromen-2-one

Database IDs

• PubChem SID: 164268823
• PubChem CID: 4966176

CALCULATED PROPERTIES

• Acid pKa: 18.275206
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7860425
• LogD (pH = 7.4): 2.7860425
• Log P: 2.7860425
• Molar Refractivity: 95.026 cm^3
• Polarizability: 36.68338 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds