2-methylpropyl 2-{[3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 193684
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCC(C)C)cc2)Oc1c(ccc(c1)C)C
• Canonical SMILES: CC(COC(=O)COc1ccc2c(c1)occ(c2=O)Oc1cc(C)ccc1C)C
• InChI: InChI=1S/C23H24O6/c1-14(2)11-28-22(24)13-26-17-7-8-18-20(10-17)27-12-21(23(18)25)29-19-9-15(3)5-6-16(19)4/h5-10,12,14H,11,13H2,1-4H3
• InChIKey: KIUOHOATNGCPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-{[3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: 2-methylpropyl 2-{[3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164249594
• PubChem CID: 1187120

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.963861
• LogD (pH = 7.4): 4.963861
• Log P: 4.963861
• Molar Refractivity: 108.6589 cm^3
• Polarizability: 41.904926 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds