ChemSpider 2D Image | 1-{4-[(1aR,10bS)-1,1-Difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c][7]annulen-6-yl]-1-piperazinyl}-3-(5-quinolinyloxy)-2-propanol | C32H31F2N3O2

1-{4-[(1aR,10bS)-1,1-Difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c][7]annulen-6-yl]-1-piperazinyl}-3-(5-quinolinyloxy)-2-propanol

  • Molecular FormulaC32H31F2N3O2
  • Average mass527.604 Da
  • Monoisotopic mass527.238464 Da
  • ChemSpider ID78315723

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

1-(5-Chinolinyloxy)-3-{4-[(1aR,10bS)-1,1-difluor-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c][7]annulen-6-yl]-1-piperazinyl}-2-propanol [German] [ACD/IUPAC Name]
1-{4-[(1aR,10bS)-1,1-Difluoro-1,1a,6,10b-tétrahydrodibenzo[a,e]cyclopropa[c][7]annulén-6-yl]-1-pipérazinyl}-3-(5-quinoléinyloxy)-2-propanol [French] [ACD/IUPAC Name]
1-{4-[(1aR,10bS)-1,1-Difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c][7]annulen-6-yl]-1-piperazinyl}-3-(5-quinolinyloxy)-2-propanol [ACD/IUPAC Name]
1-Piperazineethanol, 4-[(1aR,10bS)-1,1-difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c]cyclohepten-6-yl]-α-[(5-quinolinyloxy)methyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 690.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 371.4±31.5 °C
Index of Refraction: 1.691
Molar Refractivity: 147.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 36.50
ACD/KOC (pH 5.5): 145.84
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1249.33
ACD/KOC (pH 7.4): 4991.95
Polar Surface Area: 49 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 385.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement