(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 195770
• Molecular Formular: C23H23ClN2O8
• Molecular Mass: 490.89032
• Monoisotopic Mass: 490.11429339
• SMILES: C1(N2[C@H](C(=O)Nc3cc(c(cc3OC)OC)Cl)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC)Cl
• InChI: InChI=1S/C23H23ClN2O8/c1-30-15-7-5-11-19(20(15)33-4)23(29)34-22(11)26-14(6-8-18(26)27)21(28)25-13-9-12(24)16(31-2)10-17(13)32-3/h5,7,9-10,14,22H,6,8H2,1-4H3,(H,25,28)/t14-,22?/m0/s1
• InChIKey: YTCNSNZHGOIWAK-XLEXHMCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164251680
• PubChem CID: 16398650

CALCULATED PROPERTIES

• Acid pKa: 11.987959
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.423971
• LogD (pH = 7.4): 2.4239604
• Log P: 2.4239712
• Molar Refractivity: 121.3259 cm^3
• Polarizability: 46.64067 Å^3
• Polar Surface Area: 112.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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