ChemSpider 2D Image | 5-{3-[4-(2-Methyl-2-propanyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione | C33H34N4O3

5-{3-[4-(2-Methyl-2-propanyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione

  • Molecular FormulaC33H34N4O3
  • Average mass534.648 Da
  • Monoisotopic mass534.263062 Da
  • ChemSpider ID2046928

More details:

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

1,3-Cyclohexanedione, 5-[3-[4-(1,1-dimethylethyl)phenoxy]phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)- [ACD/Index Name]
5-{3-[4-(2-Methyl-2-propanyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isochinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexandion [German] [ACD/IUPAC Name]
5-{3-[4-(2-Méthyl-2-propanyl)phénoxy]phényl}-2-(1,2,3,4-tétrahydro-1-isoquinoléinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
5-{3-[4-(2-Methyl-2-propanyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione [ACD/IUPAC Name]
1005068-82-5 [RN]
5-(3-(4-(TERT-BUTYL)PHENOXY)PHENYL)-2-(1,2,3,4-TETRAHYDRO-1-ISOQUINOLINYL)-4-(1H-1,2,4-TRIAZOL-1-YL)-1,3-CYCLOHEXANEDIONE
5-[3-(4-tert-butylphenoxy)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-quinone
5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione
MFCD05974912 [MDL number]

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

MLS000541443 [DBID]
SMR000126301 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 729.6±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.5±3.0 kJ/mol
    Flash Point: 395.0±35.7 °C
    Index of Refraction: 1.661
    Molar Refractivity: 155.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 6.02
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 21.73
    ACD/KOC (pH 5.5): 61.37
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 21.77
    ACD/KOC (pH 7.4): 61.49
    Polar Surface Area: 86 Å2
    Polarizability: 61.7±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 420.6±7.0 cm3

    Click to predict properties on the Chemicalize site


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