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

• ChemBase ID: 189716
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCCC(C)C)cc2)Oc1cc(ccc1)C
• Canonical SMILES: CC(CCOC(=O)COc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C)C
• InChI: InChI=1S/C23H24O6/c1-15(2)9-10-26-22(24)14-27-17-7-8-19-20(12-17)28-13-21(23(19)25)29-18-6-4-5-16(3)11-18/h4-8,11-13,15H,9-10,14H2,1-3H3
• InChIKey: QNXBBMVRWXRBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245626
• PubChem CID: 1562091

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8170543
• LogD (pH = 7.4): 4.8170543
• Log P: 4.8170543
• Molar Refractivity: 108.2957 cm^3
• Polarizability: 41.98023 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