ChemSpider 2D Image | 5-[(Allyl{2-[(4-methoxybenzyl)carbamoyl]benzyl}amino)methyl]-1,3-benzodioxole-4-carboxylic acid | C28H28N2O6

5-[(Allyl{2-[(4-methoxybenzyl)carbamoyl]benzyl}amino)methyl]-1,3-benzodioxole-4-carboxylic acid

  • Molecular FormulaC28H28N2O6
  • Average mass488.532 Da
  • Monoisotopic mass488.194733 Da
  • ChemSpider ID35034234

More details:






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

1,3-Benzodioxole-4-carboxylic acid, 5-[[[[2-[[[(4-methoxyphenyl)methyl]amino]carbonyl]phenyl]methyl]-2-propen-1-ylamino]methyl]- [ACD/Index Name]
5-[(Allyl{2-[(4-methoxybenzyl)carbamoyl]benzyl}amino)methyl]-1,3-benzodioxol-4-carbonsäure [German] [ACD/IUPAC Name]
5-[(Allyl{2-[(4-methoxybenzyl)carbamoyl]benzyl}amino)methyl]-1,3-benzodioxole-4-carboxylic acid [ACD/IUPAC Name]
5-[[[2-[(4-Methoxyphenyl)methylcarbamoyl]phenyl]methyl-Prop-2-Enyl-Amino]methyl]-1,3-Benzodioxole-4-Carboxylic Acid
Acide 5-[(allyl{2-[(4-méthoxybenzyl)carbamoyl]benzyl}amino)méthyl]-1,3-benzodioxole-4-carboxylique [French] [ACD/IUPAC Name]
PX3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 670.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 359.4±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 135.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 3.33
ACD/KOC (pH 5.5): 17.57
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.12
Polar Surface Area: 97 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 383.6±3.0 cm3

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