propan-2-yl 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 191118
• Molecular Formular: C22H22O6
• Molecular Mass: 382.40648
• Monoisotopic Mass: 382.14163842
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)OC(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)OC(C)C
• InChI: InChI=1S/C22H22O6/c1-13(2)27-21(24)12-26-19-10-9-17-18(11-20(23)28-22(17)14(19)3)15-5-7-16(25-4)8-6-15/h5-11,13H,12H2,1-4H3
• InChIKey: XJVVCGHINNUCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: isopropyl 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164247028
• PubChem CID: 1325382

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8118973
• LogD (pH = 7.4): 3.8118973
• Log P: 3.8118973
• Molar Refractivity: 113.09 cm^3
• Polarizability: 40.226017 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds