ChemSpider 2D Image | (2E)-3-[6-({[3-(Dimethylamino)phenyl]sulfinyl}methyl)-3-{[8-(4-methoxyphenyl)octyl]oxy}-2-pyridinyl]acrylic acid | C32H40N2O5S

(2E)-3-[6-({[3-(Dimethylamino)phenyl]sulfinyl}methyl)-3-{[8-(4-methoxyphenyl)octyl]oxy}-2-pyridinyl]acrylic acid

  • Molecular FormulaC32H40N2O5S
  • Average mass564.735 Da
  • Monoisotopic mass564.265808 Da
  • ChemSpider ID23197335

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[6-({[3-(Dimethylamino)phenyl]sulfinyl}methyl)-3-{[8-(4-methoxyphenyl)octyl]oxy}-2-pyridinyl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[6-({[3-(Dimethylamino)phenyl]sulfinyl}methyl)-3-{[8-(4-methoxyphenyl)octyl]oxy}-2-pyridinyl]acrylsäure [German] [ACD/IUPAC Name]
(2E)-3-[6-({[3-(dimethylamino)phenyl]sulfinyl}methyl)-3-{[8-(4-methoxyphenyl)octyl]oxy}pyridin-2-yl]prop-2-enoic acid
2-Propenoic acid, 3-[6-[[[3-(dimethylamino)phenyl]sulfinyl]methyl]-3-[[8-(4-methoxyphenyl)octyl]oxy]-2-pyridinyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[6-({[3-(diméthylamino)phényl]sulfinyl}méthyl)-3-{[8-(4-méthoxyphényl)octyl]oxy}-2-pyridinyl]acrylique [French] [ACD/IUPAC Name]
3-{6-(3-Dimethylamino-benzenesulfinylmethyl)-3-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL324478/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 775.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.5±3.0 kJ/mol
Flash Point: 423.0±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 161.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 8.94
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 339.20
ACD/KOC (pH 5.5): 398.89
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 30.68
ACD/KOC (pH 7.4): 36.08
Polar Surface Area: 108 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 459.7±5.0 cm3

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