2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-4H-chromen-4-one

• ChemBase ID: 180750
• Molecular Formular: C20H20O7
• Molecular Mass: 372.3686
• Monoisotopic Mass: 372.12090298
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)OC)OC)c1cc(c(cc1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3
• InChIKey: ALGDHWVALRSLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-4H-chromen-4-one
• IUPAC Traditional name: quercetin pentamethyl ether

Database IDs

• PubChem SID: 164236660
• PubChem CID: 97332

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.202703
• LogD (pH = 7.4): 2.202703
• Log P: 2.202703
• Molar Refractivity: 99.5426 cm^3
• Polarizability: 37.90942 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds