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

• ChemBase ID: 190985
• Molecular Formular: C22H22O6
• Molecular Mass: 382.40648
• Monoisotopic Mass: 382.14163842
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCC(C)C)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2)OCC(=O)OCC(C)C
• InChI: InChI=1S/C22H22O6/c1-14(2)11-28-21(23)13-26-15-8-9-17-20(10-15)27-12-18(22(17)24)16-6-4-5-7-19(16)25-3/h4-10,12,14H,11,13H2,1-3H3
• InChIKey: CQHXLCYZVNWOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246895
• PubChem CID: 1183002

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8904064
• LogD (pH = 7.4): 3.8904064
• Log P: 3.8904064
• Molar Refractivity: 103.2645 cm^3
• Polarizability: 40.287445 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