ChemSpider 2D Image | (2R,3R)-3-(4-Methylbenzoyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile | C31H27N3O4

(2R,3R)-3-(4-Methylbenzoyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile

  • Molecular FormulaC31H27N3O4
  • Average mass505.564 Da
  • Monoisotopic mass505.200165 Da
  • ChemSpider ID21514573
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(2R,3R)-3-(4-Methylbenzoyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isochinolin-1,1(10bH)-dicarbonitril [German] [ACD/IUPAC Name]
(2R,3R)-3-(4-Méthylbenzoyl)-2-(3,4,5-triméthoxyphényl)-2,3-dihydropyrrolo[2,1-a]isoquinoléine-1,1(10bH)-dicarbonitrile [French] [ACD/IUPAC Name]
(2R,3R)-3-(4-Methylbenzoyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile [ACD/IUPAC Name]
Pyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile, 2,3-dihydro-3-(4-methylbenzoyl)-2-(3,4,5-trimethoxyphenyl)-, (2R,3R)- [ACD/Index Name]
(2R,3R)-3-[(4-methylphenyl)carbonyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile
3-(4-Methyl-benzoyl)-2-(3,4,5-trimethoxy-phenyl)-2,3-dihydro-10bH-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 743.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 403.1±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 141.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7064.92
ACD/KOC (pH 5.5): 19805.33
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7064.92
ACD/KOC (pH 7.4): 19805.33
Polar Surface Area: 96 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 65.2±5.0 dyne/cm
Molar Volume: 384.7±5.0 cm3

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