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Search term: JDQNAGCTUKHXGS (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 3-[2-[[3-(2-Carboxyethyl)-5-[[3-Ethenyl-4-Methyl-5-[(2-Methylpropan-2-Yl)oxy]-1h-Pyrrol-2-Yl]methyl]-4-Methyl-1h-Pyrrol-2-Yl]methyl]-5-[(Z)-(4-Ethenyl-3-Methyl-5-Oxo-Pyrrol-2-Ylidene)methyl]-4-Methyl-1h-Pyrrol-3-Yl]propanoic Acid | C37H46N4O6

3-[2-[[3-(2-Carboxyethyl)-5-[[3-Ethenyl-4-Methyl-5-[(2-Methylpropan-2-Yl)oxy]-1h-Pyrrol-2-Yl]methyl]-4-Methyl-1h-Pyrrol-2-Yl]methyl]-5-[(Z)-(4-Ethenyl-3-Methyl-5-Oxo-Pyrrol-2-Ylidene)methyl]-4-Methyl-1h-Pyrrol-3-Yl]propanoic Acid

  • Molecular FormulaC37H46N4O6
  • Average mass642.784 Da
  • Monoisotopic mass642.341736 Da
  • ChemSpider ID25057347
  • Double-bond stereo - Double-bond stereo


More details:






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

3-[2-[[3-(2-Carboxyethyl)-5-[[3-Ethenyl-4-Methyl-5-[(2-Methylpropan-2-Yl)oxy]-1h-Pyrrol-2-Yl]methyl]-4-Methyl-1h-Pyrrol-2-Yl]methyl]-5-[(Z)-(4-Ethenyl-3-Methyl-5-Oxo-Pyrrol-2-Ylidene)methyl]-4-Methyl-1h-Pyrrol-3-Yl]propanoic Acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 873.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.0±3.0 kJ/mol
Flash Point: 481.9±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 187.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 100.80
ACD/KOC (pH 5.5): 289.14
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 74.1±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 509.2±3.0 cm3

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