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

• ChemBase ID: 223240
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(=O)oc2c(c1C)ccc(c2)OCC(=O)C
• InChI: InChI=1S/C21H20O6/c1-12(22)11-26-15-6-7-16-13(2)20(21(23)27-18(16)10-15)14-5-8-17(24-3)19(9-14)25-4/h5-10H,11H2,1-4H3
• InChIKey: FDZBBZYLKUYPLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279150
• PubChem CID: 7198316

CALCULATED PROPERTIES

• Acid pKa: 18.275227
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.085437
• LogD (pH = 7.4): 3.085437
• Log P: 3.085437
• Molar Refractivity: 99.308 cm^3
• Polarizability: 38.51907 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