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

• ChemBase ID: 211728
• Molecular Formular: C25H18O8
• Molecular Mass: 446.40562
• Monoisotopic Mass: 446.10016754
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)c1cc2c(OCO2)cc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1cc2ccc(cc2oc1=O)OC(=O)c1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C25H18O8/c1-28-16-6-8-20(29-2)18(11-16)19-9-14-3-5-17(12-22(14)33-25(19)27)32-24(26)15-4-7-21-23(10-15)31-13-30-21/h3-12H,13H2,1-2H3
• InChIKey: IQQHHGOBXFLQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267638
• PubChem CID: 4838976

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.420774
• LogD (pH = 7.4): 4.420774
• Log P: 4.420774
• Molar Refractivity: 116.4969 cm^3
• Polarizability: 45.04817 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