ChemSpider 2D Image | 3-{(2S)-2-(7-Chloro-1,3-benzodioxol-5-yl)-3-[(5-chloro-2-thienyl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid | C23H13Cl2NO7S

3-{(2S)-2-(7-Chloro-1,3-benzodioxol-5-yl)-3-[(5-chloro-2-thienyl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid

  • Molecular FormulaC23H13Cl2NO7S
  • Average mass518.323 Da
  • Monoisotopic mass516.979004 Da
  • ChemSpider ID35033599

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-{(2S)-2-(7-Chlor-1,3-benzodioxol-5-yl)-3-[(5-chlor-2-thienyl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}benzoesäure [German] [ACD/IUPAC Name]
3-{(2S)-2-(7-Chloro-1,3-benzodioxol-5-yl)-3-[(5-chloro-2-thienyl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid [ACD/IUPAC Name]
3-{(2s)-2-(7-Chloro-1,3-Benzodioxol-5-Yl)-3-[(5-Chlorothiophen-2-Yl)carbonyl]-4-Hydroxy-5-Oxo-2,5-Dihydro-1h-Pyrrol-1-Yl}benzoic Acid
Acide 3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-3-[(5-chloro-2-thiényl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-3-[(5-chloro-2-thienyl)carbonyl]-2,5-dihydro-4-hydroxy-5-oxo-1H-pyrrol-1-yl]- [ACD/Index Name]
1DE

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

Density: 1.7±0.1 g/cm3
Boiling Point: 705.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 380.6±32.9 °C
Index of Refraction: 1.741
Molar Refractivity: 123.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 9.68
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 83.2±3.0 dyne/cm
Molar Volume: 305.0±3.0 cm3

Click to predict properties on the Chemicalize site


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