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

• ChemBase ID: 189495
• Molecular Formular: C23H24O7
• Molecular Mass: 412.43246
• Monoisotopic Mass: 412.15220311
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCCC(C)C)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC(=O)OCCC(C)C
• InChI: InChI=1S/C23H24O7/c1-15(2)10-11-27-22(24)14-28-18-8-9-19-20(12-18)29-13-21(23(19)25)30-17-6-4-16(26-3)5-7-17/h4-9,12-13,15H,10-11,14H2,1-3H3
• InChIKey: NUXARCBXYMZGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245405
• PubChem CID: 1562196

CALCULATED PROPERTIES

• Log P: 4.1459618
• Molar Refractivity: 109.7177 cm^3
• Polarizability: 42.750744 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1459618
• LogD (pH = 7.4): 4.1459618

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds