3-(4-methoxyphenyl)-4-methyl-6-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 224031
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(c(=O)oc2c1cc(OCC(=O)C)cc2)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1c(=O)oc2c(c1C)cc(cc2)OCC(=O)C
• InChI: InChI=1S/C20H18O5/c1-12(21)11-24-16-8-9-18-17(10-16)13(2)19(20(22)25-18)14-4-6-15(23-3)7-5-14/h4-10H,11H2,1-3H3
• InChIKey: AGTUMGXJYDXPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-4-methyl-6-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one

Database IDs

• PubChem SID: 164279941
• PubChem CID: 7198742

CALCULATED PROPERTIES

• Acid pKa: 18.274763
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2431083
• LogD (pH = 7.4): 3.2431083
• Log P: 3.2431083
• Molar Refractivity: 92.8448 cm^3
• Polarizability: 35.988163 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds