ethyl 3-{4-methyl-2-oxo-7-[2-oxo-2-(propan-2-yloxy)ethoxy]-2H-chromen-3-yl}propanoate

• ChemBase ID: 197504
• Molecular Formular: C20H24O7
• Molecular Mass: 376.40036
• Monoisotopic Mass: 376.15220311
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)OC(C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)OC(C)C
• InChI: InChI=1S/C20H24O7/c1-5-24-18(21)9-8-16-13(4)15-7-6-14(10-17(15)27-20(16)23)25-11-19(22)26-12(2)3/h6-7,10,12H,5,8-9,11H2,1-4H3
• InChIKey: VNJWUIJOBWTVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{4-methyl-2-oxo-7-[2-oxo-2-(propan-2-yloxy)ethoxy]-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-[7-(2-isopropoxy-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate

Database IDs

• PubChem SID: 164253414
• PubChem CID: 1295483

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7894914
• LogD (pH = 7.4): 2.7894914
• Log P: 2.7894914
• Molar Refractivity: 97.0571 cm^3
• Polarizability: 38.218792 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds