2-methylpropyl 2-{[3-(4-ethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 193715
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCC(C)C)cc2)Oc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC(=O)OCC(C)C
• InChI: InChI=1S/C23H24O6/c1-4-16-5-7-17(8-6-16)29-21-13-27-20-11-18(9-10-19(20)23(21)25)26-14-22(24)28-12-15(2)3/h5-11,13,15H,4,12,14H2,1-3H3
• InChIKey: UBAJYAALVSRCJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-{[3-(4-ethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: 2-methylpropyl 2-{[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164249625
• PubChem CID: 1188452

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.895008
• LogD (pH = 7.4): 4.895008
• Log P: 4.895008
• Molar Refractivity: 108.2187 cm^3
• Polarizability: 41.978817 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds