ethyl 3-[7-(2-ethoxy-2-oxoethoxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]propanoate

• ChemBase ID: 197126
• Molecular Formular: C20H24O7
• Molecular Mass: 376.40036
• Monoisotopic Mass: 376.15220311
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)OCC)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)OCC
• InChI: InChI=1S/C20H24O7/c1-5-24-17(21)10-8-15-12(3)14-7-9-16(26-11-18(22)25-6-2)13(4)19(14)27-20(15)23/h7,9H,5-6,8,10-11H2,1-4H3
• InChIKey: PKWYYJAQVVBVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[7-(2-ethoxy-2-oxoethoxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]propanoate
• IUPAC Traditional name: ethyl 3-[7-(2-ethoxy-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate

Database IDs

• PubChem SID: 164253036
• PubChem CID: 1750444

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8863378
• LogD (pH = 7.4): 2.8863378
• Log P: 2.8863378
• Molar Refractivity: 97.6795 cm^3
• Polarizability: 38.146637 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