ChemSpider 2D Image | (4R)-2-Amino-4-(1,3-benzodioxol-5-yl)-3-(4-methylbenzoyl)-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-5(1H)-quinolinone | C31H25F3N2O4

(4R)-2-Amino-4-(1,3-benzodioxol-5-yl)-3-(4-methylbenzoyl)-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-5(1H)-quinolinone

  • Molecular FormulaC31H25F3N2O4
  • Average mass546.536 Da
  • Monoisotopic mass546.176636 Da
  • ChemSpider ID1410516

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-2-Amino-4-(1,3-benzodioxol-5-yl)-3-(4-methylbenzoyl)-1-[2-(trifluormethyl)phenyl]-4,6,7,8-tetrahydro-5(1H)-chinolinon [German] [ACD/IUPAC Name]
(4R)-2-Amino-4-(1,3-benzodioxol-5-yl)-3-(4-méthylbenzoyl)-1-[2-(trifluorométhyl)phényl]-4,6,7,8-tétrahydro-5(1H)-quinoléinone [French] [ACD/IUPAC Name]
(4R)-2-Amino-4-(1,3-benzodioxol-5-yl)-3-(4-methylbenzoyl)-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-5(1H)-quinolinone [ACD/IUPAC Name]
5(1H)-Quinolinone, 2-amino-4-(1,3-benzodioxol-5-yl)-4,6,7,8-tetrahydro-3-(4-methylbenzoyl)-1-[2-(trifluoromethyl)phenyl]-, (4R)- [ACD/Index Name]

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

ZINC02152003 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 658.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 352.0±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 140.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4047.66
ACD/KOC (pH 5.5): 12823.17
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4586.43
ACD/KOC (pH 7.4): 14530.04
Polar Surface Area: 82 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 379.7±5.0 cm3

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