2,5-dioxopyrrolidin-1-yl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoate

• ChemBase ID: 184751
• Molecular Formular: C17H15NO7
• Molecular Mass: 345.3035
• Monoisotopic Mass: 345.08485183
• SMILES: N1(OC(=O)C(Oc2cc3oc(=O)cc(c3cc2)C)C)C(=O)CCC1=O
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2C)C)ON1C(=O)CCC1=O
• InChI: InChI=1S/C17H15NO7/c1-9-7-16(21)24-13-8-11(3-4-12(9)13)23-10(2)17(22)25-18-14(19)5-6-15(18)20/h3-4,7-8,10H,5-6H2,1-2H3
• InChIKey: ACCFSCWDCBLXHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-[(4-methyl-2-oxochromen-7-yl)oxy]propanoate

Database IDs

• PubChem SID: 164240661
• PubChem CID: 3263670

CALCULATED PROPERTIES

• Acid pKa: 17.701532
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3414159
• LogD (pH = 7.4): 1.3414159
• Log P: 1.3414159
• Molar Refractivity: 83.4261 cm^3
• Polarizability: 32.574383 Å^3
• Polar Surface Area: 99.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds