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

• ChemBase ID: 201605
• Molecular Formular: C25H18O8
• Molecular Mass: 446.40562
• Monoisotopic Mass: 446.10016754
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H18O8/c1-28-19-7-3-14(9-22(19)29-2)18-12-30-21-11-16(5-6-17(21)24(18)26)33-25(27)15-4-8-20-23(10-15)32-13-31-20/h3-12H,13H2,1-2H3
• InChIKey: JGILJBWCNFRNGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257515
• PubChem CID: 1523027

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.306895
• LogD (pH = 7.4): 4.306895
• Log P: 4.306895
• Molar Refractivity: 116.2364 cm^3
• Polarizability: 44.962505 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