ChemSpider 2D Image | 4-[(1E,3E)-4-(5-{[(2R,3R)-3-(2,4-Difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]sulfanyl}-1,3-dioxan-2-yl)-1,3-butadien-1-yl]-3-fluorobenzonitrile | C27H25F3N4O3S

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

  • Molecular FormulaC27H25F3N4O3S
  • Average mass542.573 Da
  • Monoisotopic mass542.159973 Da
  • ChemSpider ID4977535
  • 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

4-[(1E,3E)-4-(5-{[(2R,3R)-3-(2,4-Difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]sulfanyl}-1,3-dioxan-2-yl)-1,3-butadien-1-yl]-3-fluorobenzonitrile [ACD/IUPAC Name]
4-[(1E,3E)-4-(5-{[(2R,3R)-3-(2,4-Difluorophényl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]sulfanyl}-1,3-dioxan-2-yl)-1,3-butadién-1-yl]-3-fluorobenzonitrile [French] [ACD/IUPAC Name]
4-[(1E,3E)-4-(5-{[(2R,3R)-3-(2,4-Difluorphenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]sulfanyl}-1,3-dioxan-2-yl)-1,3-butadien-1-yl]-3-fluorbenzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 4-[(1E,3E)-4-[5-[[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]thio]-1,3-dioxan-2-yl]-1,3-butadien-1-yl]-3-fluoro- [ACD/Index Name]
Benzonitrile, 4-[(1E,3E)-4-[5-[[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]thio]-1,3-dioxan-2-yl]-1,3-butadienyl]-3-fluoro-
CS-758, R-120758
Embeconazole

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

AIDS105572 [DBID]
AIDS-105572 [DBID]
CS-758 [DBID]
R-120758 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 750.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.8±3.0 kJ/mol
Flash Point: 407.5±35.7 °C
Index of Refraction: 1.604
Molar Refractivity: 140.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 519.94
ACD/KOC (pH 5.5): 3056.67
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 521.73
ACD/KOC (pH 7.4): 3067.18
Polar Surface Area: 118 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 407.5±7.0 cm3

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