ChemSpider 2D Image | (4-Ethoxy-3-{5-fluoro-2-[(3-hydroxy-3-methylbutoxy)carbonyl]-1,2,3,4-tetrahydro-8-isoquinolinyl}phenyl)acetic acid | C25H30FNO6

(4-Ethoxy-3-{5-fluoro-2-[(3-hydroxy-3-methylbutoxy)carbonyl]-1,2,3,4-tetrahydro-8-isoquinolinyl}phenyl)acetic acid

  • Molecular FormulaC25H30FNO6
  • Average mass459.507 Da
  • Monoisotopic mass459.205719 Da
  • ChemSpider ID61725373

More details:

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

(4-Ethoxy-3-{5-fluor-2-[(3-hydroxy-3-methylbutoxy)carbonyl]-1,2,3,4-tetrahydro-8-isochinolinyl}phenyl)essigsäure [German] [ACD/IUPAC Name]
(4-Ethoxy-3-{5-fluoro-2-[(3-hydroxy-3-methylbutoxy)carbonyl]-1,2,3,4-tetrahydro-8-isoquinolinyl}phenyl)acetic acid [ACD/IUPAC Name]
2(1H)-Isoquinolinecarboxylic acid, 8-[5-(carboxymethyl)-2-ethoxyphenyl]-5-fluoro-3,4-dihydro-, 2-(3-hydroxy-3-methylbutyl) ester [ACD/Index Name]
Acide (4-éthoxy-3-{5-fluoro-2-[(3-hydroxy-3-méthylbutoxy)carbonyl]-1,2,3,4-tétrahydro-8-isoquinoléinyl}phényl)acétique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 625.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 331.8±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 47.34
ACD/KOC (pH 5.5): 264.45
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.21
Polar Surface Area: 96 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 366.0±3.0 cm3

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