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

• ChemBase ID: 199697
• Molecular Formular: C25H18O8
• Molecular Mass: 446.40562
• Monoisotopic Mass: 446.10016754
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)Oc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H18O8/c1-2-28-18-5-3-4-6-20(18)33-23-13-29-21-12-16(8-9-17(21)24(23)26)32-25(27)15-7-10-19-22(11-15)31-14-30-19/h3-13H,2,14H2,1H3
• InChIKey: NNGZHDSQNYRRIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255607
• PubChem CID: 1411636

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.7103143
• LogD (pH = 7.4): 4.7103143
• Log P: 4.7103143
• Molar Refractivity: 116.297 cm^3
• Polarizability: 44.89606 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds