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

• ChemBase ID: 201573
• Molecular Formular: C28H22O9
• Molecular Mass: 502.46888
• Monoisotopic Mass: 502.12638228
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H22O9/c1-3-12-32-27(30)17-4-7-19(8-5-17)36-26-16(2)35-23-14-20(9-10-21(23)25(26)29)37-28(31)18-6-11-22-24(13-18)34-15-33-22/h4-11,13-14H,3,12,15H2,1-2H3
• InChIKey: DPLWRYBVTHBXCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257483
• PubChem CID: 1760428

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.5960574
• LogD (pH = 7.4): 5.5960574
• Log P: 5.5960574
• Molar Refractivity: 132.2022 cm^3
• Polarizability: 50.49197 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