ChemSpider 2D Image | Simenepag isopropyl | C26H35NO5S

Simenepag isopropyl

  • Molecular FormulaC26H35NO5S
  • Average mass473.625 Da
  • Monoisotopic mass473.223602 Da
  • ChemSpider ID28527870
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-Thiophenecarboxylic acid, 5-[[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxo-2-pyrrolidinyl]methoxy]methyl]-, 1-methylethyl ester [ACD/Index Name]
5-({[(2R)-1-{4-[(1S)-1-Hydroxyhexyl]phényl}-5-oxo-2-pyrrolidinyl]méthoxy}méthyl)-2-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
8908HU0G4K
910562-13-9 [RN]
Isopropyl 5-({[(2R)-1-{4-[(1S)-1-hydroxyhexyl]phenyl}-5-oxo-2-pyrrolidinyl]methoxy}methyl)-2-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl-5-({[(2R)-1-{4-[(1S)-1-hydroxyhexyl]phenyl}-5-oxo-2-pyrrolidinyl]methoxy}methyl)-2-thiophencarboxylat [German] [ACD/IUPAC Name]
Simenepag isopropyl [USAN]
UNII:8908HU0G4K
UNII-8908HU0G4K

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

AGN-210669 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 658.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 351.7±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 131.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3323.50
ACD/KOC (pH 5.5): 11543.90
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3323.51
ACD/KOC (pH 7.4): 11543.93
Polar Surface Area: 104 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 403.0±3.0 cm3

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