ChemSpider 2D Image | (4Z)-6-{[(1R,2S,5R)-2-(azepan-1-yl)-5-{[4-(4-tert-butylpyridin-3-yl)benzyl]oxy}cyclopentyl]oxy}hex-4-enoic acid | C33H46N2O4

(4Z)-6-{[(1R,2S,5R)-2-(azepan-1-yl)-5-{[4-(4-tert-butylpyridin-3-yl)benzyl]oxy}cyclopentyl]oxy}hex-4-enoic acid

  • Molecular FormulaC33H46N2O4
  • Average mass534.729 Da
  • Monoisotopic mass534.345764 Da
  • ChemSpider ID23231767

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4Z)-6-{[(1R,2S,5R)-2-(1-Azepanyl)-5-({4-[4-(2-methyl-2-propanyl)-3-pyridinyl]benzyl}oxy)cyclopentyl]oxy}-4-hexenoic acid [ACD/IUPAC Name]
(4Z)-6-{[(1R,2S,5R)-2-(1-Azepanyl)-5-({4-[4-(2-methyl-2-propanyl)-3-pyridinyl]benzyl}oxy)cyclopentyl]oxy}-4-hexensäure [German] [ACD/IUPAC Name]
(4Z)-6-{[(1R,2S,5R)-2-(azepan-1-yl)-5-{[4-(4-tert-butylpyridin-3-yl)benzyl]oxy}cyclopentyl]oxy}hex-4-enoic acid
4-Hexenoic acid, 6-[[(1R,2R,5S)-2-[[4-[4-(1,1-dimethylethyl)-3-pyridinyl]phenyl]methoxy]-5-(hexahydro-1H-azepin-1-yl)cyclopentyl]oxy]-, (4Z)- [ACD/Index Name]
Acide (4Z)-6-{[(1R,2S,5R)-2-(1-azépanyl)-5-({4-[4-(2-méthyl-2-propanyl)-3-pyridinyl]benzyl}oxy)cyclopentyl]oxy}-4-hexénoïque [French] [ACD/IUPAC Name]
(Z)-6-{(1R,2S,5R)-2-Azepan-1-yl-5-[4-(4-tert-butyl-pyridin-3-yl)-benzyloxy]-cyclopentyloxy}-hex-4-enoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL345876/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 687.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 369.5±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 155.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 50.90
ACD/KOC (pH 5.5): 91.62
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 102.70
ACD/KOC (pH 7.4): 184.87
Polar Surface Area: 72 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 469.6±5.0 cm3

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