ChemSpider 2D Image | (1S,2R,6R,7S,8R,12S)-10-(3-Chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.0~2,6~.0~8,12~]tridec-4-ene-9,11-dione | C23H18ClFN2O4

(1S,2R,6R,7S,8R,12S)-10-(3-Chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

  • Molecular FormulaC23H18ClFN2O4
  • Average mass440.851 Da
  • Monoisotopic mass440.093903 Da
  • ChemSpider ID95503578

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2R,6R,7S,8R,12S)-10-(3-Chlor-4-fluorphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-9,11-dion [German] [ACD/IUPAC Name]
(1S,2R,6R,7S,8R,12S)-10-(3-Chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione [ACD/IUPAC Name]
(1S,2R,6R,7S,8R,12S)-10-(3-Chloro-4-fluorophényl)-5-(4-méthoxyphényl)-3-oxa-4,10-diazatétracyclo[5.5.1.02,6.08,12]tridéc-4-ène-9,11-dione [French] [ACD/IUPAC Name]
4,8-Methano-4H-isoxazolo[4,5-f]isoindole-5,7(3aH,6H)-dione, 6-(3-chloro-4-fluorophenyl)-4a,7a,8,8a-tetrahydro-3-(4-methoxyphenyl)-, (3aR,4S,4aR,7aS,8S,8aR)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 672.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 360.5±34.3 °C
Index of Refraction: 1.757
Molar Refractivity: 109.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 401.68
ACD/KOC (pH 5.5): 2543.69
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 401.68
ACD/KOC (pH 7.4): 2543.69
Polar Surface Area: 68 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 265.9±7.0 cm3

Click to predict properties on the Chemicalize site


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