ChemSpider 2D Image | 3-benzyloxy-16-((N-methyl-N-phenylamino)methylidene)estra-1,3,5(10)-trien-17-one | C33H35NO2

3-benzyloxy-16-((N-methyl-N-phenylamino)methylidene)estra-1,3,5(10)-trien-17-one

  • Molecular FormulaC33H35NO2
  • Average mass477.637 Da
  • Monoisotopic mass477.266785 Da
  • ChemSpider ID21181242

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(16E)-3-(Benzyloxy)-16-{[methyl(phenyl)amino]methylen}estra-1(10),2,4-trien-17-on [German] [ACD/IUPAC Name]
(16E)-3-(Benzyloxy)-16-{[methyl(phenyl)amino]methylene}estra-1(10),2,4-trien-17-one [ACD/IUPAC Name]
(16E)-3-(Benzyloxy)-16-{[méthyl(phényl)amino]méthylène}estra-1(10),2,4-trién-17-one [French] [ACD/IUPAC Name]
3-benzyloxy-16-((N-methyl-N-phenylamino)methylidene)estra-1,3,5(10)-trien-17-one
Estra-1(10),2,4-trien-17-one, 16-[(methylphenylamino)methylene]-3-(phenylmethoxy)-, (16E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 628.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 333.9±31.5 °C
Index of Refraction: 1.656
Molar Refractivity: 147.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49205.84
ACD/KOC (pH 5.5): 79455.95
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49206.38
ACD/KOC (pH 7.4): 79456.83
Polar Surface Area: 30 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 401.5±3.0 cm3

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