ChemSpider 2D Image | (8S,8aR,11aS)-10-[4-Chloro-3-(trifluoromethyl)phenyl]-8-(2,2-dimethylpropanoyl)-11a,11b-dihydro-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione | C26H22ClF3N2O3

(8S,8aR,11aS)-10-[4-Chloro-3-(trifluoromethyl)phenyl]-8-(2,2-dimethylpropanoyl)-11a,11b-dihydro-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione

  • Molecular FormulaC26H22ClF3N2O3
  • Average mass502.913 Da
  • Monoisotopic mass502.127106 Da
  • ChemSpider ID22873765

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(8S,8aR,11aS)-10-[4-Chlor-3-(trifluormethyl)phenyl]-8-(2,2-dimethylpropanoyl)-11a,11b-dihydro-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isochinolin-9,11(8aH,10H)-dion [German] [ACD/IUPAC Name]
(8S,8aR,11aS)-10-[4-Chloro-3-(trifluorométhyl)phényl]-8-(2,2-diméthylpropanoyl)-11a,11b-dihydro-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoléine-9,11(8aH,10H)-dione [French] [ACD/IUPAC Name]
(8S,8aR,11aS)-10-[4-Chloro-3-(trifluoromethyl)phenyl]-8-(2,2-dimethylpropanoyl)-11a,11b-dihydro-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione [ACD/IUPAC Name]
8H-Pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione, 10-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2,2-dimethyl-1-oxopropyl)-11a,11b-dihydro-, (8S,8aR,11aS)- [ACD/Index Name]
(8S,8aR,11aS)-10-(4-chloro-3-(trifluoromethyl)phenyl)-8-pivaloyl-11a,11b-dihydro-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione
1013853-67-2 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 699.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.5±3.0 kJ/mol
    Flash Point: 377.1±31.5 °C
    Index of Refraction: 1.630
    Molar Refractivity: 123.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: 6.25
    ACD/LogD (pH 5.5): 5.92
    ACD/BCF (pH 5.5): 18558.21
    ACD/KOC (pH 5.5): 39535.59
    ACD/LogD (pH 7.4): 5.92
    ACD/BCF (pH 7.4): 18560.66
    ACD/KOC (pH 7.4): 39540.80
    Polar Surface Area: 58 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 56.8±5.0 dyne/cm
    Molar Volume: 346.4±5.0 cm3

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