[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methyl acetate

• ChemBase ID: 191911
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: c12oc(=O)cc(c1ccc(c2)N(CC)CC)COC(=O)C
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)cc2COC(=O)C)CC
• InChI: InChI=1S/C16H19NO4/c1-4-17(5-2)13-6-7-14-12(10-20-11(3)18)8-16(19)21-15(14)9-13/h6-9H,4-5,10H2,1-3H3
• InChIKey: YZOASCBRXDDFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-(diethylamino)-2-oxo-2H-chromen-4-yl]methyl acetate
• IUPAC Traditional name: [7-(diethylamino)-2-oxochromen-4-yl]methyl acetate

Database IDs

• PubChem SID: 164247821
• PubChem CID: 2857468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0468817
• LogD (pH = 7.4): 2.0645385
• Log P: 2.0647683
• Molar Refractivity: 80.6826 cm^3
• Polarizability: 30.502033 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds