ChemSpider 2D Image | (2R,3R,4S)-5-Fluoro-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methyl-1-pyrrolidinyl]ethoxy}phenyl)-6-chromanol | C29H32FNO4

(2R,3R,4S)-5-Fluoro-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methyl-1-pyrrolidinyl]ethoxy}phenyl)-6-chromanol

  • Molecular FormulaC29H32FNO4
  • Average mass477.567 Da
  • Monoisotopic mass477.231537 Da
  • ChemSpider ID23246193

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,4S)-5-Fluor-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methyl-1-pyrrolidinyl]ethoxy}phenyl)-6-chromanol [German] [ACD/IUPAC Name]
(2R,3R,4S)-5-Fluoro-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methyl-1-pyrrolidinyl]ethoxy}phenyl)-6-chromanol [ACD/IUPAC Name]
(2R,3R,4S)-5-Fluoro-3-(4-hydroxyphényl)-4-méthyl-2-(4-{2-[(3S)-3-méthyl-1-pyrrolidinyl]éthoxy}phényl)-6-chromanol [French] [ACD/IUPAC Name]
(2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-3,4-dihydro-2H-chromen-6-ol
2H-1-Benzopyran-6-ol, 5-fluoro-3,4-dihydro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3S)-3-methyl-1-pyrrolidinyl]ethoxy]phenyl]-, (2R,3R,4S)- [ACD/Index Name]
(2R,3R,4S)-5-Fluoro-3-(4-hydroxy-phenyl)-4-methyl-2-{4-[2-((S)-3-methyl-pyrrolidin-1-yl)-ethoxy]-phenyl}-chroman-6-ol
CHEMBL181404

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

Density: 1.2±0.1 g/cm3
Boiling Point: 596.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 314.4±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 133.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 6.55
ACD/KOC (pH 5.5): 18.03
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 49.74
ACD/KOC (pH 7.4): 136.89
Polar Surface Area: 62 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 393.0±3.0 cm3

Click to predict properties on the Chemicalize site


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