ChemSpider 2D Image | 3-{[(1S)-3-[4-Chloro-2-(dimethylcarbamoyl)phenyl]-1-{3-[(7-chloro-2-quinolinyl)methoxy]phenyl}propyl]sulfanyl}propanoic acid | C31H30Cl2N2O4S

3-{[(1S)-3-[4-Chloro-2-(dimethylcarbamoyl)phenyl]-1-{3-[(7-chloro-2-quinolinyl)methoxy]phenyl}propyl]sulfanyl}propanoic acid

  • Molecular FormulaC31H30Cl2N2O4S
  • Average mass597.552 Da
  • Monoisotopic mass596.130310 Da
  • ChemSpider ID8636571

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-({(1S)-1-{3-[(7-Chlor-2-chinolinyl)methoxy]phenyl}-3-[4-chlor-2-(dimethylcarbamoyl)phenyl]propyl}sulfanyl)propansäure [German] [ACD/IUPAC Name]
3-{[(1S)-3-[4-Chloro-2-(dimethylcarbamoyl)phenyl]-1-{3-[(7-chloro-2-quinolinyl)methoxy]phenyl}propyl]sulfanyl}propanoic acid [ACD/IUPAC Name]
Acide 3-{[(1S)-3-[4-chloro-2-(diméthylcarbamoyl)phényl]-1-{3-[(7-chloro-2-quinoléinyl)méthoxy]phényl}propyl]sulfanyl}propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-[[(1S)-3-[4-chloro-2-[(dimethylamino)carbonyl]phenyl]-1-[3-[(7-chloro-2-quinolinyl)methoxy]phenyl]propyl]thio]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 782.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.5±3.0 kJ/mol
Flash Point: 427.2±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 163.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 1096.69
ACD/KOC (pH 5.5): 2366.62
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 17.82
ACD/KOC (pH 7.4): 38.46
Polar Surface Area: 105 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 449.6±3.0 cm3

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