Found 5 results

Search term: ITCUJNFERKWPKY-WMTXJRDZSA-N (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (9S)-11-{3-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-2-hydroxypropyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one | C30H44N2O3

(9S)-11-{3-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-2-hydroxypropyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

  • Molecular FormulaC30H44N2O3
  • Average mass480.682 Da
  • Monoisotopic mass480.335205 Da
  • ChemSpider ID123962404

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(9S)-11-{3-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-2-hydroxypropyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-on [German] [ACD/IUPAC Name]
(9S)-11-{3-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-2-hydroxypropyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one [ACD/IUPAC Name]
(9S)-11-{3-[2,4-Bis(2-méthyl-2-butanyl)phénoxy]-2-hydroxypropyl}-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-6-one [French] [ACD/IUPAC Name]
1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 3-[3-[2,4-bis(1,1-dimethylpropyl)phenoxy]-2-hydroxypropyl]-1,2,3,4,5,6-hexahydro-, (5S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 657.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 351.6±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 142.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 39.54
ACD/KOC (pH 5.5): 93.32
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 1984.01
ACD/KOC (pH 7.4): 4682.48
Polar Surface Area: 53 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 425.7±5.0 cm3

Click to predict properties on the Chemicalize site


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