ChemSpider 2D Image | 4-[(2R,3S,4S)-4-{4-[2-(1-Azepanyl)ethoxy]phenyl}-3-phenyl-3,4-dihydro-2H-chromen-2-yl]phenyl acetate | C37H39NO4

4-[(2R,3S,4S)-4-{4-[2-(1-Azepanyl)ethoxy]phenyl}-3-phenyl-3,4-dihydro-2H-chromen-2-yl]phenyl acetate

  • Molecular FormulaC37H39NO4
  • Average mass561.710 Da
  • Monoisotopic mass561.287903 Da
  • ChemSpider ID24646789

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-[(2R,3S,4S)-4-{4-[2-(1-Azepanyl)ethoxy]phenyl}-3-phenyl-3,4-dihydro-2H-chromen-2-yl]phenyl acetate [ACD/IUPAC Name]
4-[(2R,3S,4S)-4-{4-[2-(1-Azepanyl)ethoxy]phenyl}-3-phenyl-3,4-dihydro-2H-chromen-2-yl]phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-[(2R,3S,4S)-4-{4-[2-(1-azépanyl)éthoxy]phényl}-3-phényl-3,4-dihydro-2H-chromén-2-yl]phényle [French] [ACD/IUPAC Name]
Phenol, 4-[(2R,3S,4S)-4-[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]-3,4-dihydro-3-phenyl-2H-1-benzopyran-2-yl]-, acetate (ester) [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 656.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 350.8±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 165.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 8.39
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 701.59
ACD/KOC (pH 5.5): 567.92
ACD/LogD (pH 7.4): 6.42
ACD/BCF (pH 7.4): 20201.26
ACD/KOC (pH 7.4): 16352.51
Polar Surface Area: 48 Å2
Polarizability: 65.5±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 489.3±3.0 cm3

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