ChemSpider 2D Image | (2S)-{4-(3,4-Dihydro-2H-chromen-6-yl)-6-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-2,5-dimethyl-3-pyridinyl}[(2-methyl-2-propanyl)oxy]acetic acid | C33H35FN2O5

(2S)-{4-(3,4-Dihydro-2H-chromen-6-yl)-6-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-2,5-dimethyl-3-pyridinyl}[(2-methyl-2-propanyl)oxy]acetic acid

  • Molecular FormulaC33H35FN2O5
  • Average mass558.640 Da
  • Monoisotopic mass558.252991 Da
  • ChemSpider ID34219808
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-{4-(3,4-Dihydro-2H-chromen-6-yl)-6-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-2,5-dimethyl-3-pyridinyl}[(2-methyl-2-propanyl)oxy]acetic acid [ACD/IUPAC Name]
(2S)-{4-(3,4-Dihydro-2H-chromen-6-yl)-6-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorphenyl]-2,5-dimethyl-3-pyridinyl}[(2-methyl-2-propanyl)oxy]essigsäure [German] [ACD/IUPAC Name]
3-Pyridineacetic acid, 4-(3,4-dihydro-2H-1-benzopyran-6-yl)-α-(1,1-dimethylethoxy)-6-[4-(3,5-dimethyl-4-isoxazolyl)-2-fluorophenyl]-2,5-dimethyl-, (αS)- [ACD/Index Name]
Acide (2S)-{4-(3,4-dihydro-2H-chromén-6-yl)-6-[4-(3,5-diméthyl-1,2-oxazol-4-yl)-2-fluorophényl]-2,5-diméthyl-3-pyridinyl}[(2-méthyl-2-propanyl)oxy]acétique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 666.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 356.8±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 152.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.49
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 458.48
ACD/KOC (pH 5.5): 536.51
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 36.07
ACD/KOC (pH 7.4): 42.21
Polar Surface Area: 95 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 462.3±3.0 cm3

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