ChemSpider 2D Image | 2-{[4-({[(2R,6S,7S)-3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]imino}methyl)-2-ethoxy-6-iodophenoxy]methyl}benzonitrile | C26H22IN3O4

2-{[4-({[(2R,6S,7S)-3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]imino}methyl)-2-ethoxy-6-iodophenoxy]methyl}benzonitrile

  • Molecular FormulaC26H22IN3O4
  • Average mass567.375 Da
  • Monoisotopic mass567.065491 Da
  • ChemSpider ID79739232

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

2-{[4-({[(2R,6S,7S)-3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]imino}methyl)-2-ethoxy-6-iodophenoxy]methyl}benzonitrile [ACD/IUPAC Name]
2-{[4-({[(2R,6S,7S)-3,5-Dioxo-4-azatricyclo[5.2.1.02,6]déc-8-én-4-yl]imino}méthyl)-2-éthoxy-6-iodophénoxy]méthyl}benzonitrile [French] [ACD/IUPAC Name]
2-{[4-({[(2R,6S,7S)-3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]imino}methyl)-2-ethoxy-6-iodphenoxy]methyl}benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 2-[[2-ethoxy-4-[[[(3aR,7S,7aS)-1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl]imino]methyl]-6-iodophenoxy]methyl]- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 679.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 364.8±34.3 °C
Index of Refraction: 1.716
Molar Refractivity: 135.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.34
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 92 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 344.7±7.0 cm3

Click to predict properties on the Chemicalize site


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