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

• ChemBase ID: 188619
• Molecular Formular: C19H22O6
• Molecular Mass: 346.37438
• Monoisotopic Mass: 346.14163842
• SMILES: c12c(c(OC(C(=O)OCC)CC)ccc1c(cc(=O)o2)C)C(=O)CC
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1C(=O)CC)oc(=O)cc2C)CC
• InChI: InChI=1S/C19H22O6/c1-5-13(20)17-15(24-14(6-2)19(22)23-7-3)9-8-12-11(4)10-16(21)25-18(12)17/h8-10,14H,5-7H2,1-4H3
• InChIKey: VKFSZAWYOUCYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244529
• PubChem CID: 3566341

CALCULATED PROPERTIES

• Acid pKa: 15.5117855
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2552383
• LogD (pH = 7.4): 3.2552383
• Log P: 3.2552383
• Molar Refractivity: 91.9437 cm^3
• Polarizability: 35.64498 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