ChemSpider 2D Image | [1-({[(1R)-1-{3-[(E)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-{2-[(2R)-1,2-dihydroxy-2-propanyl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid | C35H36ClNO4S

[1-({[(1R)-1-{3-[(E)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-{2-[(2R)-1,2-dihydroxy-2-propanyl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid

  • Molecular FormulaC35H36ClNO4S
  • Average mass602.183 Da
  • Monoisotopic mass601.205383 Da
  • ChemSpider ID8945228

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[1-({[(1R)-1-{3-[(E)-2-(7-Chlor-2-chinolinyl)vinyl]phenyl}-3-{2-[(2R)-1,2-dihydroxy-2-propanyl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]essigsäure [German] [ACD/IUPAC Name]
[1-({[(1R)-1-{3-[(E)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-{2-[(2R)-1,2-dihydroxy-2-propanyl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid [ACD/IUPAC Name]
Acide [1-({[(1R)-1-{3-[(E)-2-(7-chloro-2-quinoléinyl)vinyl]phényl}-3-{2-[(2R)-1,2-dihydroxy-2-propanyl]phényl}propyl]sulfanyl}méthyl)cyclopropyl]acétique [French] [ACD/IUPAC Name]
Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-[(1R)-1,2-dihydroxy-1-methylethyl]phenyl]propyl]thio]methyl]- [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: 796.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.5±3.0 kJ/mol
Flash Point: 435.5±32.9 °C
Index of Refraction: 1.690
Molar Refractivity: 175.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 5124.16
ACD/KOC (pH 5.5): 9239.06
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 81.92
ACD/KOC (pH 7.4): 147.70
Polar Surface Area: 116 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 458.3±3.0 cm3

Click to predict properties on the Chemicalize site


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