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

• ChemBase ID: 200556
• Molecular Formular: C20H20O5
• Molecular Mass: 340.3698
• Monoisotopic Mass: 340.13107374
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOc1ccc2c(c1)oc(c(c2=O)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H20O5/c1-5-24-14-7-8-15-17(11-14)25-12(2)19(20(15)21)13-6-9-16(22-3)18(10-13)23-4/h6-11H,5H2,1-4H3
• InChIKey: CKNIVDZRJBNYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256466
• PubChem CID: 2131313

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4234352
• LogD (pH = 7.4): 3.4234352
• Log P: 3.4234352
• Molar Refractivity: 95.6975 cm^3
• Polarizability: 36.504475 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds