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

• ChemBase ID: 199579
• Molecular Formular: C27H20O9
• Molecular Mass: 488.4423
• Monoisotopic Mass: 488.11073222
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H20O9/c1-2-11-31-26(29)16-3-6-18(7-4-16)35-24-14-32-22-13-19(8-9-20(22)25(24)28)36-27(30)17-5-10-21-23(12-17)34-15-33-21/h3-10,12-14H,2,11,15H2,1H3
• InChIKey: DJFSKJHKZLJBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255489
• PubChem CID: 1803985

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.393985
• LogD (pH = 7.4): 5.393985
• Log P: 5.393985
• Molar Refractivity: 126.3831 cm^3
• Polarizability: 48.659393 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds