ethyl 2-[(4-methyl-2-oxo-8-propanoyl-2H-chromen-7-yl)oxy]propanoate

• ChemBase ID: 188573
• Molecular Formular: C18H20O6
• Molecular Mass: 332.3478
• Monoisotopic Mass: 332.12598836
• SMILES: c12c(c(OC(C(=O)OCC)C)ccc1c(cc(=O)o2)C)C(=O)CC
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1C(=O)CC)oc(=O)cc2C)C
• InChI: InChI=1S/C18H20O6/c1-5-13(19)16-14(23-11(4)18(21)22-6-2)8-7-12-10(3)9-15(20)24-17(12)16/h7-9,11H,5-6H2,1-4H3
• InChIKey: LFAJAEARMNQQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-methyl-2-oxo-8-propanoyl-2H-chromen-7-yl)oxy]propanoate
• IUPAC Traditional name: ethyl 2-[(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxy]propanoate

Database IDs

• PubChem SID: 164244483
• PubChem CID: 4203795

CALCULATED PROPERTIES

• Acid pKa: 15.512163
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7327158
• LogD (pH = 7.4): 2.7327158
• Log P: 2.7327158
• Molar Refractivity: 87.4197 cm^3
• Polarizability: 33.811577 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds