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

• ChemBase ID: 200877
• Molecular Formular: C27H20O9
• Molecular Mass: 488.4423
• Monoisotopic Mass: 488.11073222
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H20O9/c1-3-31-26(29)16-4-7-18(8-5-16)35-25-15(2)34-22-13-19(9-10-20(22)24(25)28)36-27(30)17-6-11-21-23(12-17)33-14-32-21/h4-13H,3,14H2,1-2H3
• InChIKey: HQLHDDDWHYTMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256787
• PubChem CID: 1805826

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.0735354
• LogD (pH = 7.4): 5.0735354
• Log P: 5.0735354
• Molar Refractivity: 127.6782 cm^3
• Polarizability: 48.659145 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds