ChemSpider 2D Image | 1-(2-{4-[(5S,6S)-2-Methoxy-6-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]phenoxy}ethyl)pyrrolidine | C30H35NO2

1-(2-{4-[(5S,6S)-2-Methoxy-6-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]phenoxy}ethyl)pyrrolidine

  • Molecular FormulaC30H35NO2
  • Average mass441.604 Da
  • Monoisotopic mass441.266785 Da
  • ChemSpider ID21256244
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1-(2-{4-[(5S,6S)-2-Methoxy-6-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]phenoxy}ethyl)pyrrolidin [German] [ACD/IUPAC Name]
1-(2-{4-[(5S,6S)-2-Methoxy-6-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]phenoxy}ethyl)pyrrolidine [ACD/IUPAC Name]
1-(2-{4-[(5S,6S)-2-Méthoxy-6-phényl-6,7,8,9-tétrahydro-5H-benzo[7]annulén-5-yl]phénoxy}éthyl)pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 1-[2-[4-[(5S,6S)-6,7,8,9-tetrahydro-2-methoxy-6-phenyl-5H-benzocyclohepten-5-yl]phenoxy]ethyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 572.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 167.1±18.7 °C
Index of Refraction: 1.583
Molar Refractivity: 134.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 94.25
ACD/KOC (pH 5.5): 121.63
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 736.99
ACD/KOC (pH 7.4): 951.12
Polar Surface Area: 22 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 402.7±3.0 cm3

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