ChemSpider 2D Image | 9-{3-[2-(1-Azepanyl)-2-oxoethoxy]phenyl}-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione | C31H39NO5

9-{3-[2-(1-Azepanyl)-2-oxoethoxy]phenyl}-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione

  • Molecular FormulaC31H39NO5
  • Average mass505.645 Da
  • Monoisotopic mass505.282837 Da
  • ChemSpider ID1021537

More details:

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

1H-Xanthene-1,8(2H)-dione, 9-[3-[2-(hexahydro-1H-azepin-1-yl)-2-oxoethoxy]phenyl]-3,4,5,6,7,9-hexahydro-3,3,6,6-tetramethyl- [ACD/Index Name]
9-{3-[2-(1-Azepanyl)-2-oxoethoxy]phenyl}-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthen-1,8(2H)-dion [German] [ACD/IUPAC Name]
9-{3-[2-(1-Azepanyl)-2-oxoethoxy]phenyl}-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione [ACD/IUPAC Name]
9-{3-[2-(1-Azépanyl)-2-oxoéthoxy]phényl}-3,3,6,6-tétraméthyl-3,4,5,6,7,9-hexahydro-1H-xanthène-1,8(2H)-dione [French] [ACD/IUPAC Name]
352661-20-2 [RN]
9-[3-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CIAXVXVDMSLRNG-UHFFFAOYSA-N

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

AJ-292/37142086 [DBID]
ZINC00985747 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 687.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 369.5±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 141.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 4.85
    ACD/BCF (pH 5.5): 2874.03
    ACD/KOC (pH 5.5): 10403.60
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2874.03
    ACD/KOC (pH 7.4): 10403.60
    Polar Surface Area: 73 Å2
    Polarizability: 55.9±0.5 10-24cm3
    Surface Tension: 51.4±5.0 dyne/cm
    Molar Volume: 417.8±5.0 cm3

    Click to predict properties on the Chemicalize site


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