ChemSpider 2D Image | (2E)-N-{4-[(3-Chloro-4-fluorophenyl)(2,4-dioxo-3-pentanyl)amino]-7-[(3S)-tetrahydro-3-furanyloxy]-6-quinazolinyl}-4-(dimethylamino)-2-butenamide | C29H31ClFN5O5

(2E)-N-{4-[(3-Chloro-4-fluorophenyl)(2,4-dioxo-3-pentanyl)amino]-7-[(3S)-tetrahydro-3-furanyloxy]-6-quinazolinyl}-4-(dimethylamino)-2-butenamide

  • Molecular FormulaC29H31ClFN5O5
  • Average mass584.038 Da
  • Monoisotopic mass583.199768 Da
  • ChemSpider ID107449336

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E)-N-{4-[(3-Chlor-4-fluorphenyl)(2,4-dioxo-3-pentanyl)amino]-7-[(3S)-tetrahydro-3-furanyloxy]-6-chinazolinyl}-4-(dimethylamino)-2-butenamid [German] [ACD/IUPAC Name]
(2E)-N-{4-[(3-Chloro-4-fluorophenyl)(2,4-dioxo-3-pentanyl)amino]-7-[(3S)-tetrahydro-3-furanyloxy]-6-quinazolinyl}-4-(dimethylamino)-2-butenamide [ACD/IUPAC Name]
(2E)-N-{4-[(3-Chloro-4-fluorophényl)(2,4-dioxo-3-pentanyl)amino]-7-[(3S)-tétrahydro-3-furanyloxy]-6-quinazolinyl}-4-(diméthylamino)-2-buténamide [French] [ACD/IUPAC Name]
2-Butenamide, N-[4-[(1-acetyl-2-oxopropyl)(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-, (2E)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 791.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 432.3±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 154.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.06
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 3.67
ACD/KOC (pH 7.4): 28.18
Polar Surface Area: 114 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 431.2±3.0 cm3

Click to predict properties on the Chemicalize site


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