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

• ChemBase ID: 184159
• Molecular Formular: C22H17NO7
• Molecular Mass: 407.37288
• Monoisotopic Mass: 407.10050189
• SMILES: N1(OC(=O)C(Oc2cc3c(c(cc(=O)o3)c3ccccc3)cc2)C)C(=O)CCC1=O
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)ON1C(=O)CCC1=O
• InChI: InChI=1S/C22H17NO7/c1-13(22(27)30-23-19(24)9-10-20(23)25)28-15-7-8-16-17(14-5-3-2-4-6-14)12-21(26)29-18(16)11-15/h2-8,11-13H,9-10H2,1H3
• InChIKey: JVSLXAVFKBXCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240069
• PubChem CID: 3818129

CALCULATED PROPERTIES

• Acid pKa: 17.701532
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.47522
• LogD (pH = 7.4): 2.47522
• Log P: 2.47522
• Molar Refractivity: 112.6968 cm^3
• Polarizability: 40.240967 Å^3
• Polar Surface Area: 99.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds