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

• ChemBase ID: 193760
• Molecular Formular: C24H24O7
• Molecular Mass: 424.44316
• Monoisotopic Mass: 424.15220311
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)OC(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)OC(C)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H24O7/c1-4-15-9-17-21(11-20(15)30-13-23(25)31-14(2)3)29-12-18(24(17)26)16-5-6-19-22(10-16)28-8-7-27-19/h5-6,9-12,14H,4,7-8,13H2,1-3H3
• InChIKey: HGSCWIPJSQZSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249670
• PubChem CID: 2937789

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0482802
• LogD (pH = 7.4): 4.0482802
• Log P: 4.0482802
• Molar Refractivity: 112.8241 cm^3
• Polarizability: 43.85953 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