ChemSpider 2D Image | Isopropyl (5Z)-2-anilino-5-(2-{[3-(1-hydroxycyclohexyl)-2-propyn-1-yl]oxy}benzylidene)-4-oxo-4,5-dihydro-3-thiophenecarboxylate | C30H31NO5S

Isopropyl (5Z)-2-anilino-5-(2-{[3-(1-hydroxycyclohexyl)-2-propyn-1-yl]oxy}benzylidene)-4-oxo-4,5-dihydro-3-thiophenecarboxylate

  • Molecular FormulaC30H31NO5S
  • Average mass517.636 Da
  • Monoisotopic mass517.192322 Da
  • ChemSpider ID112677360

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2-Anilino-5-(2-{[3-(1-hydroxycyclohexyl)-2-propyn-1-yl]oxy}benzylidène)-4-oxo-4,5-dihydro-3-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 4,5-dihydro-5-[[2-[[3-(1-hydroxycyclohexyl)-2-propyn-1-yl]oxy]phenyl]methylene]-4-oxo-2-(phenylamino)-, 1-methylethyl ester, (5Z)- [ACD/Index Name]
Isopropyl (5Z)-2-anilino-5-(2-{[3-(1-hydroxycyclohexyl)-2-propyn-1-yl]oxy}benzylidene)-4-oxo-4,5-dihydro-3-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl-(5Z)-2-anilino-5-(2-{[3-(1-hydroxycyclohexyl)-2-propin-1-yl]oxy}benzyliden)-4-oxo-4,5-dihydro-3-thiophencarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 707.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 381.4±32.9 °C
Index of Refraction: 1.645
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4718.23
ACD/KOC (pH 5.5): 14834.87
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4718.22
ACD/KOC (pH 7.4): 14834.84
Polar Surface Area: 110 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 399.5±5.0 cm3

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