ChemSpider 2D Image | (5S)-1-[3-(Dimethylamino)propyl]-3-hydroxy-4-{[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]carbonyl}-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one | C25H27N3O6

(5S)-1-[3-(Dimethylamino)propyl]-3-hydroxy-4-{[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]carbonyl}-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC25H27N3O6
  • Average mass465.498 Da
  • Monoisotopic mass465.189972 Da
  • ChemSpider ID62584123

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5S)-1-[3-(Dimethylamino)propyl]-3-hydroxy-4-{[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]carbonyl}-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
(5S)-1-[3-(Dimethylamino)propyl]-3-hydroxy-4-{[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]carbonyl}-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
(5S)-1-[3-(Diméthylamino)propyl]-3-hydroxy-4-{[(2S)-2-méthyl-2,3-dihydro-1-benzofuran-5-yl]carbonyl}-5-(3-nitrophényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
(5S)-1-[3-(Dimethylammonio)propyl]-4-{[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]carbonyl}-5-(3-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-olat [German] [ACD/IUPAC Name]
(5S)-1-[3-(Dimethylammonio)propyl]-4-{[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]carbonyl}-5-(3-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-olate [ACD/IUPAC Name]
(5S)-1-[3-(Diméthylammonio)propyl]-4-{[(2S)-2-méthyl-2,3-dihydro-1-benzofuran-5-yl]carbonyl}-5-(3-nitrophényl)-2-oxo-2,5-dihydro-1H-pyrrol-3-olate [French] [ACD/IUPAC Name]
1H-Pyrrole-1-propanaminium, 3-[[(2S)-2,3-dihydro-2-methyl-5-benzofuranyl]carbonyl]-2,5-dihydro-4-hydroxy-N,N-dimethyl-2-(3-nitrophenyl)-5-oxo-, inner salt, (2S)- [ACD/Index Name]
2H-Pyrrol-2-one, 4-[[(2S)-2,3-dihydro-2-methyl-5-benzofuranyl]carbonyl]-1-[3-(dimethylamino)propyl]-1,5-dihydro-3-hydroxy-5-(3-nitrophenyl)-, (5S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 670.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 359.5±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 124.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.15
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.29
Polar Surface Area: 116 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 350.1±3.0 cm3

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