ChemSpider 2D Image | 4-[(2-{[3,5-Bis(trifluoromethyl)benzyl][(2R,4S)-1-(ethoxycarbonyl)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-4-quinolinyl]amino}-5-pyrimidinyl)oxy]butanoic acid | C32H34F6N4O6

4-[(2-{[3,5-Bis(trifluoromethyl)benzyl][(2R,4S)-1-(ethoxycarbonyl)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-4-quinolinyl]amino}-5-pyrimidinyl)oxy]butanoic acid

  • Molecular FormulaC32H34F6N4O6
  • Average mass684.626 Da
  • Monoisotopic mass684.238281 Da
  • ChemSpider ID9818026

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1(2H)-Quinolinecarboxylic acid, 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl][5-(3-carboxypropoxy)-2-pyrimidinyl]amino]-2-ethyl-3,4-dihydro-6-methoxy-, 1-ethyl ester, (2R,4S)- [ACD/Index Name]
4-[(2-{[3,5-Bis(trifluormethyl)benzyl][(2R,4S)-1-(ethoxycarbonyl)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-4-chinolinyl]amino}-5-pyrimidinyl)oxy]butansäure [German] [ACD/IUPAC Name]
4-[(2-{[3,5-Bis(trifluoromethyl)benzyl][(2R,4S)-1-(ethoxycarbonyl)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-4-quinolinyl]amino}-5-pyrimidinyl)oxy]butanoic acid [ACD/IUPAC Name]
Acide 4-[(2-{[3,5-bis(trifluorométhyl)benzyl][(2R,4S)-1-(éthoxycarbonyl)-2-éthyl-6-méthoxy-1,2,3,4-tétrahydro-4-quinoléinyl]amino}-5-pyrimidinyl)oxy]butanoïque [French] [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: 723.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 391.1±35.7 °C
Index of Refraction: 1.543
Molar Refractivity: 160.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 8.39
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 29596.45
ACD/KOC (pH 5.5): 28471.51
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 466.55
ACD/KOC (pH 7.4): 448.82
Polar Surface Area: 114 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 508.8±3.0 cm3

Click to predict properties on the Chemicalize site


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