3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 192155
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C20H18O6/c1-11-19(13-5-8-16(23-3)18(9-13)24-4)20(22)15-7-6-14(26-12(2)21)10-17(15)25-11/h5-10H,1-4H3
• InChIKey: MGBCJSIVGKKJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164248065
• PubChem CID: 1319811

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8315594
• LogD (pH = 7.4): 2.8315594
• Log P: 2.8315594
• Molar Refractivity: 95.6181 cm^3
• Polarizability: 36.59115 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds