ChemSpider 2D Image | {1-[({(1S)-1-{3-[(Z)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid | C35H36ClNO3S

{1-[({(1S)-1-{3-[(Z)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid

  • Molecular FormulaC35H36ClNO3S
  • Average mass586.183 Da
  • Monoisotopic mass585.210449 Da
  • ChemSpider ID21467651

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

{1-[({(1S)-1-{3-[(Z)-2-(7-Chlor-2-chinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}essigsäure [German] [ACD/IUPAC Name]
{1-[({(1S)-1-{3-[(Z)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid [ACD/IUPAC Name]
Acide {1-[({(1S)-1-{3-[(Z)-2-(7-chloro-2-quinoléinyl)vinyl]phényl}-3-[2-(2-hydroxy-2-propanyl)phényl]propyl}sulfanyl)méthyl]cyclopropyl}acétique [French] [ACD/IUPAC Name]
Cyclopropaneacetic acid, 1-[[[(1S)-1-[3-[(Z)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]- [ACD/Index Name]
1-[[[(1R)-1-[3-[(1Z)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid
774538-96-4 [RN]
CIS-MONTELUKAST

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

Density: 1.3±0.1 g/cm3
Boiling Point: 750.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.8±3.0 kJ/mol
Flash Point: 407.7±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 173.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.80
ACD/LogD (pH 5.5): 6.75
ACD/BCF (pH 5.5): 50612.80
ACD/KOC (pH 5.5): 47598.03
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 809.11
ACD/KOC (pH 7.4): 760.91
Polar Surface Area: 96 Å2
Polarizability: 68.9±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 460.8±3.0 cm3

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