ChemSpider 2D Image | (2R,3R)-2-(2,4-Difluorophenyl)-3-({2-[(1E,3E)-4-(2,4-difluorophenyl)-1,3-butadien-1-yl]-1,3-dioxan-5-yl}sulfanyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol | C26H25F4N3O3S

(2R,3R)-2-(2,4-Difluorophenyl)-3-({2-[(1E,3E)-4-(2,4-difluorophenyl)-1,3-butadien-1-yl]-1,3-dioxan-5-yl}sulfanyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol

  • Molecular FormulaC26H25F4N3O3S
  • Average mass535.554 Da
  • Monoisotopic mass535.155273 Da
  • ChemSpider ID4981662

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2R,3R)-2-(2,4-Difluorophenyl)-3-({2-[(1E,3E)-4-(2,4-difluorophenyl)-1,3-butadien-1-yl]-1,3-dioxan-5-yl}sulfanyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol [ACD/IUPAC Name]
(2R,3R)-2-(2,4-Difluorophényl)-3-({2-[(1E,3E)-4-(2,4-difluorophényl)-1,3-butadién-1-yl]-1,3-dioxan-5-yl}sulfanyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol [French] [ACD/IUPAC Name]
(2R,3R)-2-(2,4-Difluorphenyl)-3-({2-[(1E,3E)-4-(2,4-difluorphenyl)-1,3-butadien-1-yl]-1,3-dioxan-5-yl}sulfanyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-[(1R)-1-[[2-[(1E,3E)-4-(2,4-difluorophenyl)-1,3-butadien-1-yl]-1,3-dioxan-5-yl]thio]ethyl]-, (αR)- [ACD/Index Name]
1H-1,2,4-Triazole-1-ethanol, a-(2,4-difluorophenyl)-a-[(1R)-1-[[trans-2-[(1E,3E)-4-(2,4-difluorophenyl)-1,3-butadienyl]-1,3-dioxan-5-yl]thio]ethyl]-, (aR)-

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

AIDS335923 [DBID]
AIDS-335923 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 693.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 373.4±34.3 °C
Index of Refraction: 1.586
Molar Refractivity: 133.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1924.94
ACD/KOC (pH 5.5): 7800.99
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1931.56
ACD/KOC (pH 7.4): 7827.81
Polar Surface Area: 95 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 397.6±7.0 cm3

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