ChemSpider 2D Image | 3-{(2R,4S,6S)-6-(4-Fluorophenyl)-4-[(3-hydroxypropanoyl)amino]-4-methyltetrahydro-2H-pyran-2-yl}-4-propoxybenzoic acid | C25H30FNO6

3-{(2R,4S,6S)-6-(4-Fluorophenyl)-4-[(3-hydroxypropanoyl)amino]-4-methyltetrahydro-2H-pyran-2-yl}-4-propoxybenzoic acid

  • Molecular FormulaC25H30FNO6
  • Average mass459.507 Da
  • Monoisotopic mass459.205719 Da
  • ChemSpider ID68725096

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-{(2R,4S,6S)-6-(4-Fluorophenyl)-4-[(3-hydroxypropanoyl)amino]-4-methyltetrahydro-2H-pyran-2-yl}-4-propoxybenzoic acid [ACD/IUPAC Name]
3-{(2R,4S,6S)-6-(4-Fluorphenyl)-4-[(3-hydroxypropanoyl)amino]-4-methyltetrahydro-2H-pyran-2-yl}-4-propoxybenzoesäure [German] [ACD/IUPAC Name]
Acide 3-{(2R,4S,6S)-6-(4-fluorophényl)-4-[(3-hydroxypropanoyl)amino]-4-méthyltétrahydro-2H-pyran-2-yl}-4-propoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(2R,4S,6S)-6-(4-fluorophenyl)tetrahydro-4-[(3-hydroxy-1-oxopropyl)amino]-4-methyl-2H-pyran-2-yl]-4-propoxy- [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: 672.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.8±3.0 kJ/mol
Flash Point: 360.7±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 25.06
ACD/KOC (pH 5.5): 168.77
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.82
Polar Surface Area: 105 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 356.5±5.0 cm3

Click to predict properties on the Chemicalize site


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