3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 199954
• Molecular Formular: C26H20O8
• Molecular Mass: 460.4322
• Monoisotopic Mass: 460.1158176
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H20O8/c1-14-24(15-4-8-19(29-2)22(10-15)30-3)25(27)18-7-6-17(12-21(18)33-14)34-26(28)16-5-9-20-23(11-16)32-13-31-20/h4-12H,13H2,1-3H3
• InChIKey: SQXSMWVZHVSKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164255864
• PubChem CID: 1523036

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.5089674
• LogD (pH = 7.4): 4.5089674
• Log P: 4.5089674
• Molar Refractivity: 122.0555 cm^3
• Polarizability: 46.796555 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds