ethyl 2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetate

• ChemBase ID: 184784
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C16H17NO6/c1-3-21-16(20)8-17-14(18)9-22-11-4-5-12-10(2)6-15(19)23-13(12)7-11/h4-7H,3,8-9H2,1-2H3,(H,17,18)
• InChIKey: MFVMHSCORMPTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetate
• IUPAC Traditional name: ethyl 2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}acetate

Database IDs

• PubChem SID: 164240694
• PubChem CID: 1640454

CALCULATED PROPERTIES

• Acid pKa: 11.748505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80048484
• LogD (pH = 7.4): 0.8004678
• Log P: 0.800485
• Molar Refractivity: 80.6996 cm^3
• Polarizability: 31.3226 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds