ethyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 196082
• Molecular Formular: C24H24O7
• Molecular Mass: 424.44316
• Monoisotopic Mass: 424.15220311
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCC(=O)OCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCOC(=O)COc1cc2oc(C)c(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H24O7/c1-4-15-10-17-20(12-19(15)30-13-22(25)27-5-2)31-14(3)23(24(17)26)16-6-7-18-21(11-16)29-9-8-28-18/h6-7,10-12H,4-5,8-9,13H2,1-3H3
• InChIKey: ZIYGWGHHKKVJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164251992
• PubChem CID: 1535671

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8337777
• LogD (pH = 7.4): 3.8337777
• Log P: 3.8337777
• Molar Refractivity: 114.2244 cm^3
• Polarizability: 43.859085 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds