3-(2-ethoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 200582
• Molecular Formular: C26H20O8
• Molecular Mass: 460.4322
• Monoisotopic Mass: 460.1158176
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)Oc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H20O8/c1-3-29-19-6-4-5-7-21(19)34-25-15(2)32-22-13-17(9-10-18(22)24(25)27)33-26(28)16-8-11-20-23(12-16)31-14-30-20/h4-13H,3,14H2,1-2H3
• InChIKey: PEPLLBJWPIUMHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256492
• PubChem CID: 1758243

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.912387
• LogD (pH = 7.4): 4.912387
• Log P: 4.912387
• Molar Refractivity: 122.1161 cm^3
• Polarizability: 46.730106 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds