3-[4-(ethoxycarbonyl)phenoxy]-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 200528
• Molecular Formular: C26H18O9
• Molecular Mass: 474.41572
• Monoisotopic Mass: 474.09508216
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H18O9/c1-2-30-25(28)15-3-6-17(7-4-15)34-23-13-31-21-12-18(8-9-19(21)24(23)27)35-26(29)16-5-10-20-22(11-16)33-14-32-20/h3-13H,2,14H2,1H3
• InChIKey: LJTRIQFFTWLCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256438
• PubChem CID: 1758108

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.8714623
• LogD (pH = 7.4): 4.8714623
• Log P: 4.8714623
• Molar Refractivity: 121.8591 cm^3
• Polarizability: 46.82749 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds