ChemSpider 2D Image | 1-[12-Fluoro-5-isobutyl-1-(3-pyridinylcarbonyl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-3-(2-methoxyphenyl)-1-propanone | C33H41FN4O3

1-[12-Fluoro-5-isobutyl-1-(3-pyridinylcarbonyl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-3-(2-methoxyphenyl)-1-propanone

  • Molecular FormulaC33H41FN4O3
  • Average mass560.702 Da
  • Monoisotopic mass560.316284 Da
  • ChemSpider ID77200872

More details:

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

1-[12-Fluor-5-isobutyl-1-(3-pyridinylcarbonyl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-3-(2-methoxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-[12-Fluoro-5-isobutyl-1-(3-pyridinylcarbonyl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-3-(2-methoxyphenyl)-1-propanone [ACD/IUPAC Name]
1-[12-Fluoro-5-isobutyl-1-(3-pyridinylcarbonyl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododécin-9(2H)-yl]-3-(2-méthoxyphényl)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[12-fluoro-1,3,4,5,6,7,8,10-octahydro-5-(2-methylpropyl)-1-(3-pyridinylcarbonyl)-1,5,9-benzotriazacyclododecin-9(2H)-yl]-3-(2-methoxyphenyl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 721.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 390.3±32.9 °C
Index of Refraction: 1.557
Molar Refractivity: 158.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 1.86
ACD/KOC (pH 5.5): 8.62
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 68.93
ACD/KOC (pH 7.4): 319.23
Polar Surface Area: 66 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 493.8±3.0 cm3

Click to predict properties on the Chemicalize site


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