propan-2-yl 2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]propanoate

• ChemBase ID: 192377
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c1(c2c(oc(=O)c1)ccc(OC(C(=O)OC(C)C)C)c2)C
• Canonical SMILES: CC(OC(=O)C(Oc1ccc2c(c1)c(C)cc(=O)o2)C)C
• InChI: InChI=1S/C16H18O5/c1-9(2)19-16(18)11(4)20-12-5-6-14-13(8-12)10(3)7-15(17)21-14/h5-9,11H,1-4H3
• InChIKey: UZPWGGNNAOBCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]propanoate
• IUPAC Traditional name: isopropyl 2-[(4-methyl-2-oxochromen-6-yl)oxy]propanoate

Database IDs

• PubChem SID: 164248287
• PubChem CID: 3600678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8911076
• LogD (pH = 7.4): 2.8911076
• Log P: 2.8911076
• Molar Refractivity: 76.8088 cm^3
• Polarizability: 30.051311 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds