ChemSpider 2D Image | 3-(6-{[3-(2,6-Dichlorophenyl)-5-isopropyl-1,2-oxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid | C28H21Cl2NO4S

3-(6-{[3-(2,6-Dichlorophenyl)-5-isopropyl-1,2-oxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid

  • Molecular FormulaC28H21Cl2NO4S
  • Average mass538.442 Da
  • Monoisotopic mass537.056824 Da
  • ChemSpider ID24622386

More details:

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

3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid
3-(6-{[3-(2,6-Dichlorophenyl)-5-isopropyl-1,2-oxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid [ACD/IUPAC Name]
3-(6-{[3-(2,6-Dichlorphenyl)-5-isopropyl-1,2-oxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoesäure [German] [ACD/IUPAC Name]
Acide 3-(6-{[3-(2,6-dichlorophényl)-5-isopropyl-1,2-oxazol-4-yl]méthoxy}-1-benzothiophén-2-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[6-[[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methoxy]benzo[b]thien-2-yl]- [ACD/Index Name]
82X

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

Density: 1.4±0.1 g/cm3
Boiling Point: 725.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 392.7±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 144.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 9.49
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 25973.63
ACD/KOC (pH 5.5): 19269.68
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 868.79
ACD/KOC (pH 7.4): 644.55
Polar Surface Area: 101 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 390.8±3.0 cm3

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