ChemSpider 2D Image | (4Z)-6-{[(1R,2S)-2-(1-Azepanyl)-5-(4-biphenylylmethoxy)cyclopentyl]oxy}-4-hexenoic acid | C30H39NO4

(4Z)-6-{[(1R,2S)-2-(1-Azepanyl)-5-(4-biphenylylmethoxy)cyclopentyl]oxy}-4-hexenoic acid

  • Molecular FormulaC30H39NO4
  • Average mass477.635 Da
  • Monoisotopic mass477.287903 Da
  • ChemSpider ID23231546
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(4Z)-6-{[(1R,2S)-2-(1-Azepanyl)-5-(4-biphenylylmethoxy)cyclopentyl]oxy}-4-hexenoic acid [ACD/IUPAC Name]
(4Z)-6-{[(1R,2S)-2-(1-Azepanyl)-5-(4-biphenylylmethoxy)cyclopentyl]oxy}-4-hexensäure [German] [ACD/IUPAC Name]
(4Z)-6-{[(1R,2S)-2-(azepan-1-yl)-5-(biphenyl-4-ylmethoxy)cyclopentyl]oxy}hex-4-enoic acid
4-Hexenoic acid, 6-[[(1R,5S)-2-([1,1'-biphenyl]-4-ylmethoxy)-5-(hexahydro-1H-azepin-1-yl)cyclopentyl]oxy]-, (4Z)- [ACD/Index Name]
Acide (4Z)-6-{[(1R,2S)-2-(1-azépanyl)-5-(4-biphénylylméthoxy)cyclopentyl]oxy}-4-hexénoïque [French] [ACD/IUPAC Name]
(Z)-6-[(1R,2S)-2-Azepan-1-yl-5-(biphenyl-4-ylmethoxy)-cyclopentyloxy]-hex-4-enoic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 638.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 339.8±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 139.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 35.60
ACD/KOC (pH 5.5): 85.93
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 37.08
ACD/KOC (pH 7.4): 89.49
Polar Surface Area: 59 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 412.5±5.0 cm3

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