(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(2,4,5-trichlorophenyl)pyrrolidine-2-carboxamide

• ChemBase ID: 196697
• Molecular Formular: C19H13Cl3N2O4
• Molecular Mass: 439.67652
• Monoisotopic Mass: 437.99408995
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(c(cc2Cl)Cl)Cl)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C19H13Cl3N2O4/c20-11-7-13(22)14(8-12(11)21)23-17(26)15-5-6-16(25)24(15)18-9-3-1-2-4-10(9)19(27)28-18/h1-4,7-8,15,18H,5-6H2,(H,23,26)/t15-,18?/m0/s1
• InChIKey: PWNYKSVDZNHJDY-BUSXIPJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(2,4,5-trichlorophenyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)-N-(2,4,5-trichlorophenyl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252607
• PubChem CID: 16398839

CALCULATED PROPERTIES

• Log P: 4.2627454
• Molar Refractivity: 105.0827 cm^3
• Polarizability: 40.33071 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.960039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2627454
• LogD (pH = 7.4): 4.262734

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds