ethyl 4-[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-amido]benzoate

• ChemBase ID: 196492
• Molecular Formular: C24H24N2O8
• Molecular Mass: 468.45596
• Monoisotopic Mass: 468.15326574
• SMILES: C1(N2[C@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C24H24N2O8/c1-4-33-23(29)13-5-7-14(8-6-13)25-21(28)16-10-12-18(27)26(16)22-15-9-11-17(31-2)20(32-3)19(15)24(30)34-22/h5-9,11,16,22H,4,10,12H2,1-3H3,(H,25,28)/t16-,22?/m0/s1
• InChIKey: CHTOQOANMYKQMI-CISYCMJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-amido]benzoate
• IUPAC Traditional name: ethyl 4-[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-amido]benzoate

Database IDs

• PubChem SID: 164252402
• PubChem CID: 16398791

CALCULATED PROPERTIES

• Acid pKa: 12.670307
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4955537
• LogD (pH = 7.4): 2.4955516
• Log P: 2.495554
• Molar Refractivity: 120.3686 cm^3
• Polarizability: 45.91288 Å^3
• Polar Surface Area: 120.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds