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

• ChemBase ID: 199957
• Molecular Formular: C26H18O9
• Molecular Mass: 474.41572
• Monoisotopic Mass: 474.09508216
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H18O9/c1-14-24(34-17-6-3-15(4-7-17)25(28)30-2)23(27)19-9-8-18(12-21(19)33-14)35-26(29)16-5-10-20-22(11-16)32-13-31-20/h3-12H,13H2,1-2H3
• InChIKey: ISFGGNIWFJICOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255867
• PubChem CID: 1804509

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.7167273
• LogD (pH = 7.4): 4.7167273
• Log P: 4.7167273
• Molar Refractivity: 122.9296 cm^3
• Polarizability: 46.827274 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds