ChemSpider 2D Image | {4-[(2S)-2-(7-Chloro-1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid | C27H20ClNO7

{4-[(2S)-2-(7-Chloro-1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid

  • Molecular FormulaC27H20ClNO7
  • Average mass505.903 Da
  • Monoisotopic mass505.092834 Da
  • ChemSpider ID35033595
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

{4-[(2S)-2-(7-Chlor-1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}essigsäure [German] [ACD/IUPAC Name]
{4-[(2S)-2-(7-Chloro-1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid [ACD/IUPAC Name]
Acide {4-[(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-méthylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phényl}acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-2,5-dihydro-4-hydroxy-3-(3-methylbenzoyl)-5-oxo-1H-pyrrol-1-yl]- [ACD/Index Name]
1D6

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

Density: 1.5±0.1 g/cm3
Boiling Point: 699.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 376.9±31.5 °C
Index of Refraction: 1.696
Molar Refractivity: 128.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 2.45
ACD/KOC (pH 5.5): 15.64
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 334.8±3.0 cm3

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