ChemSpider 2D Image | (4Z)-2-Amino-5-({(1E)-3-{[1-(2-chlorophenyl)-2-(4-fluorophenyl)-1-hydroxy-3-(1H-1,2,4-triazol-1-yl)-2-propanyl]sulfanyl}-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-1-propen-2-yl}amino)-1,4-pentadiene-1,1 ,5-triol | C27H30ClFN6O7S

(4Z)-2-Amino-5-({(1E)-3-{[1-(2-chlorophenyl)-2-(4-fluorophenyl)-1-hydroxy-3-(1H-1,2,4-triazol-1-yl)-2-propanyl]sulfanyl}-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-1-propen-2-yl}amino)-1,4-pentadiene-1,1 ,5-triol

  • Molecular FormulaC27H30ClFN6O7S
  • Average mass637.080 Da
  • Monoisotopic mass636.156921 Da
  • ChemSpider ID95573792

More details:

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

(4Z)-2-Amino-5-({(1E)-3-{[1-(2-chlorophenyl)-2-(4-fluorophenyl)-1-hydroxy-3-(1H-1,2,4-triazol-1-yl)-2-propanyl]sulfanyl}-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-1-propen-2-yl}amino)-1,4-pentadiene-1,1 ,5-triol [ACD/IUPAC Name]
(4Z)-2-Amino-5-({(1E)-3-{[1-(2-chlorophényl)-2-(4-fluorophényl)-1-hydroxy-3-(1H-1,2,4-triazol-1-yl)-2-propanyl]sulfanyl}-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-1-propén-2-yl}amino)-1,4-pentadiène-1,1 ,5-triol [French] [ACD/IUPAC Name]
(4Z)-2-Amino-5-({(1E)-3-{[1-(2-chlorphenyl)-2-(4-fluorphenyl)-1-hydroxy-3-(1H-1,2,4-triazol-1-yl)-2-propanyl]sulfanyl}-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-1-propen-2-yl}amino)-1,4-pentadien-1,1,5- triol [German] [ACD/IUPAC Name]
1,4-Pentadiene-1,1,5-triol, 2-amino-5-[[(E)-1-[[[2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-ylmethyl)ethyl]thio]methyl]-2-[(2,2-dihydroxyethenyl)amino]-2-hydroxyethenyl]amin o]-, (4Z)- [ACD/Index 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: 1011.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.7±3.0 kJ/mol
Flash Point: 565.7±37.1 °C
Index of Refraction: 1.666
Molar Refractivity: 156.2±0.5 cm3
#H bond acceptors: 13
#H bond donors: 11
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.83
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.37
ACD/KOC (pH 7.4): 63.85
Polar Surface Area: 248 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 420.2±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement