ChemSpider 2D Image | {[(3R)-3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanyl]oxy}methyl dihydrogen phosphate | C23H20F2N5O5PS

{[(3R)-3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanyl]oxy}methyl dihydrogen phosphate

  • Molecular FormulaC23H20F2N5O5PS
  • Average mass547.471 Da
  • Monoisotopic mass547.089111 Da
  • ChemSpider ID128783332

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

{[(3R)-3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanyl]oxy}methyl dihydrogen phosphate [ACD/IUPAC Name]
{[(3R)-3-[4-(4-Cyanphenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorphenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanyl]oxy}methyldihydrogenphosphat [German] [ACD/IUPAC Name]
Benzonitrile, 4-[2-[(1R)-2-(2,4-difluorophenyl)-1-methyl-2-[(phosphonooxy)methoxy]-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]- [ACD/Index Name]
Dihydrogénophosphate de {[(3R)-3-[4-(4-cyanophényl)-1,3-thiazol-2-yl]-2-(2,4-difluorophényl)-1-(1H-1,2,4-triazol-1-yl)-2-butanyl]oxy}méthyle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 783.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.6±3.0 kJ/mol
Flash Point: 427.8±35.7 °C
Index of Refraction: 1.664
Molar Refractivity: 133.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.48
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 181 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 61.6±7.0 dyne/cm
Molar Volume: 360.0±7.0 cm3

Click to predict properties on the Chemicalize site


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