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

• ChemBase ID: 200619
• Molecular Formular: C24H16O8
• Molecular Mass: 432.37904
• Monoisotopic Mass: 432.08451747
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H16O8/c1-27-15-3-5-16(6-4-15)31-22-12-28-20-11-17(7-8-18(20)23(22)25)32-24(26)14-2-9-19-21(10-14)30-13-29-19/h2-12H,13H2,1H3
• InChIKey: ZGSANAXAKYDFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256529
• PubChem CID: 1758369

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.3535066
• LogD (pH = 7.4): 4.3535066
• Log P: 4.3535066
• Molar Refractivity: 111.5484 cm^3
• Polarizability: 43.060406 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