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

• ChemBase ID: 191022
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)OC(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)OC(C)C
• InChI: InChI=1S/C21H20O6/c1-13(2)26-21(23)12-25-16-8-9-17-18(11-20(22)27-19(17)10-16)14-4-6-15(24-3)7-5-14/h4-11,13H,12H2,1-3H3
• InChIKey: ZHSLLPPOKGAZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246932
• PubChem CID: 1761900

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.298476
• LogD (pH = 7.4): 3.298476
• Log P: 3.298476
• Molar Refractivity: 108.0488 cm^3
• Polarizability: 38.462227 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