ChemSpider 2D Image | 2-Methyl-2-propanyl 5-{[5-{(Z)-[4-(2-chloroethyl)-3,5-dimethyl-2H-pyrrol-2-ylidene]methyl}-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl}-4-(3-methoxy-3-oxopropyl)-3-(~2~H_3_)methyl-1H-pyrr ole-2-carboxylate | C33H41D3ClN3O6

2-Methyl-2-propanyl 5-{[5-{(Z)-[4-(2-chloroethyl)-3,5-dimethyl-2H-pyrrol-2-ylidene]methyl}-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl}-4-(3-methoxy-3-oxopropyl)-3-(2H3)methyl-1H-pyrr ole-2-carboxylate

  • Molecular FormulaC33H41D3ClN3O6
  • Average mass617.190 Da
  • Monoisotopic mass616.310669 Da
  • ChemSpider ID10525253

  • Double-bond stereo - Double-bond stereo

    Non-standard isotope - Non-standard isotope

More details:

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

1H-Pyrrole-3-propanoic acid, 2-[[5-[(Z)-[4-(2-chloroethyl)-3,5-dimethyl-2H-pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(1,1-dimethylethoxy)carbonyl]-4-(methyl ;-d3)-, methyl ester [ACD/Index Name]
2-Methyl-2-propanyl 5-{[5-{(Z)-[4-(2-chloroethyl)-3,5-dimethyl-2H-pyrrol-2-ylidene]methyl}-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl}-4-(3-methoxy-3-oxopropyl)-3-(2H3)methyl-1H-pyrr ; ole-2-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-5-{[5-{(Z)-[4-(2-chlorethyl)-3,5-dimethyl-2H-pyrrol-2-yliden]methyl}-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl}-4-(3-methoxy-3-oxopropyl)-3-(2H3)methyl-1H-pyrrol
 -2-carboxylat [German] [ACD/IUPAC Name]
5-{[5-{(Z)-[4-(2-Chloroéthyl)-3,5-diméthyl-2H-pyrrol-2-ylidène]méthyl}-3-(3-méthoxy-3-oxopropyl)-4-méthyl-1H-pyrrol-2-yl]méthyl}-4-(3-méthoxy-3-oxopropyl)-3-(2H3)méthyl-1H-pyrrole-2-carboxylate de
 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 705.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 380.5±32.9 °C
Index of Refraction: 1.567
Molar Refractivity: 166.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 377.79
ACD/KOC (pH 5.5): 681.66
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 3562.61
ACD/KOC (pH 7.4): 6428.10
Polar Surface Area: 123 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 39.1±7.0 dyne/cm
Molar Volume: 509.6±7.0 cm3

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