ethyl 3-[4-methyl-2-oxo-7-(2-oxopropoxy)-2H-chromen-3-yl]propanoate

• ChemBase ID: 191980
• Molecular Formular: C18H20O6
• Molecular Mass: 332.3478
• Monoisotopic Mass: 332.12598836
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)C
• InChI: InChI=1S/C18H20O6/c1-4-22-17(20)8-7-15-12(3)14-6-5-13(23-10-11(2)19)9-16(14)24-18(15)21/h5-6,9H,4,7-8,10H2,1-3H3
• InChIKey: PGRFGTIRLTUVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[4-methyl-2-oxo-7-(2-oxopropoxy)-2H-chromen-3-yl]propanoate
• IUPAC Traditional name: ethyl 3-[4-methyl-2-oxo-7-(2-oxopropoxy)chromen-3-yl]propanoate

Database IDs

• PubChem SID: 164247890
• PubChem CID: 798812

CALCULATED PROPERTIES

• Acid pKa: 18.27521
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1998398
• LogD (pH = 7.4): 2.1998398
• Log P: 2.1998398
• Molar Refractivity: 86.6717 cm^3
• Polarizability: 33.828278 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds