ChemSpider 2D Image | Ethyl 4-[3'-methyl-5'-oxo-3-(2-pyrimidinyl)-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H,6H-spiro[pyrazino[1,2-a]quinoline-5,4'-pyrazol]-1'(5'H)-yl]benzoate | C29H27F3N6O3

Ethyl 4-[3'-methyl-5'-oxo-3-(2-pyrimidinyl)-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H,6H-spiro[pyrazino[1,2-a]quinoline-5,4'-pyrazol]-1'(5'H)-yl]benzoate

  • Molecular FormulaC29H27F3N6O3
  • Average mass564.558 Da
  • Monoisotopic mass564.209656 Da
  • ChemSpider ID18489806

More details:

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

Benzoic acid, 4-[2,3,4,4a-tetrahydro-5'-methyl-3'-oxo-3-(2-pyrimidinyl)-8-(trifluoromethyl)spiro[1H-pyrazino[1,2-a]quinoline-5(6H),4'-[4H]pyrazol]-2'(3'H)-yl]-, ethyl ester [ACD/Index Name]
Ethyl 4-[3'-methyl-5'-oxo-3-(2-pyrimidinyl)-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H,6H-spiro[pyrazino[1,2-a]quinoline-5,4'-pyrazol]-1'(5'H)-yl]benzoate [ACD/IUPAC Name]
ethyl 4-(3'-methyl-5'-oxo-3-(pyrimidin-2-yl)-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H,6H-spiro[pyrazino[1,2-a]quinoline-5,4'-pyrazol]-1'(5'H)-yl)benzoate
ethyl 4-[3'-methyl-5'-oxo-3-(pyrimidin-2-yl)-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H,6H-spiro[pyrazino[1,2-a]quinoline-5,4'-pyrazol]-1'(5'H)-yl]benzoate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 753.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 409.7±35.7 °C
Index of Refraction: 1.662
Molar Refractivity: 145.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3202.02
ACD/KOC (pH 5.5): 10734.03
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3757.37
ACD/KOC (pH 7.4): 12595.71
Polar Surface Area: 91 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 392.7±7.0 cm3

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