ChemSpider 2D Image | Cis-4-{[2-({4-[(1e)-3-Morpholin-4-Yl-3-Oxoprop-1-En-1-Yl]-2,3-Bis(Trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic Acid | C29H29F6NO5S

Cis-4-{[2-({4-[(1e)-3-Morpholin-4-Yl-3-Oxoprop-1-En-1-Yl]-2,3-Bis(Trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic Acid

  • Molecular FormulaC29H29F6NO5S
  • Average mass617.600 Da
  • Monoisotopic mass617.167053 Da
  • ChemSpider ID24688666

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Acide cis-4-{[2-({4-[(1E)-3-(4-morpholinyl)-3-oxo-1-propén-1-yl]-2,3-bis(trifluorométhyl)phényl}sulfanyl)phénoxy]méthyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
cis-4-{[2-({4-[(1E)-3-(4-Morpholinyl)-3-oxo-1-propen-1-yl]-2,3-bis(trifluormethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
cis-4-{[2-({4-[(1E)-3-(4-Morpholinyl)-3-oxo-1-propen-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
Cis-4-{[2-({4-[(1e)-3-Morpholin-4-Yl-3-Oxoprop-1-En-1-Yl]-2,3-Bis(Trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic Acid
Cyclohexanecarboxylic acid, 4-[[2-[[4-[(1E)-3-(4-morpholinyl)-3-oxo-1-propen-1-yl]-2,3-bis(trifluoromethyl)phenyl]thio]phenoxy]methyl]-, cis- [ACD/Index Name]
E2M
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL452882/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 689.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 370.7±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 143.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 8764.13
ACD/KOC (pH 5.5): 14812.93
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 146.36
ACD/KOC (pH 7.4): 247.37
Polar Surface Area: 101 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 434.8±5.0 cm3

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