ChemSpider 2D Image | (2R,3'E,6'R)-7-Chloro-4,6-dimethoxy-6'-methyl-3'-{1-[(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)amino]ethylidene}-2'H,3H,4'H-spiro[1-benzofuran-2,1'-cyclohexane]-2',3,4'-trione | C28H27ClN2O7

(2R,3'E,6'R)-7-Chloro-4,6-dimethoxy-6'-methyl-3'-{1-[(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)amino]ethylidene}-2'H,3H,4'H-spiro[1-benzofuran-2,1'-cyclohexane]-2',3,4'-trione

  • Molecular FormulaC28H27ClN2O7
  • Average mass538.976 Da
  • Monoisotopic mass538.150696 Da
  • ChemSpider ID81422497

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2R,3'E,6'R)-7-Chlor-4,6-dimethoxy-6'-methyl-3'-{1-[(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)amino]ethyliden}-2'H,3H,4'H-spiro[1-benzofuran-2,1'-cyclohexane]-2',3,4'-trion [German] [ACD/IUPAC Name]
(2R,3'E,6'R)-7-Chloro-4,6-dimethoxy-6'-methyl-3'-{1-[(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)amino]ethylidene}-2'H,3H,4'H-spiro[1-benzofuran-2,1'-cyclohexane]-2',3,4'-trione [ACD/IUPAC Name]
(2R,3'E,6'R)-7-Chloro-4,6-diméthoxy-6'-méthyl-3'-{1-[(2-oxo-2,3,4,5-tétrahydro-1H-1-benzazépin-3-yl)amino]éthylidène}-2'H,3H,4'H-spiro[1-benzofuran-2,1'-cyclohexane]-2',3,4'-trione [French] [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),1'-cyclohexane]-2',3,4'-trione, 7-chloro-4,6-dimethoxy-6'-methyl-3'-[1-[(2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-3-yl)amino]ethylidene]-, (2R,3'E,6'R)- [ACD/Index Name]
(2R,3'E,6'R)-7-chloro-3'-{1-[(2-hydroxy-4,5-dihydro-3H-1-benzazepin-3-yl)amino]ethylidene}-4,6-dimethoxy-6'-methyl-2'H,3H,4'H-spiro[1-benzofuran-2,1'-cyclohexane]-2',3,4'-trione
(2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[C-methyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbonimidoyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

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

Density: 1.4±0.1 g/cm3
Boiling Point: 809.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 443.5±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 136.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 905.35
ACD/KOC (pH 5.5): 4550.79
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 905.39
ACD/KOC (pH 7.4): 4550.95
Polar Surface Area: 120 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 378.1±5.0 cm3

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