ChemSpider 2D Image | 4-({(2S,4S)-4-Fluoro-1-[(4-{[(2-iodophenyl)carbamoyl]amino}-3-methoxyphenyl)acetyl]-2-pyrrolidinyl}methoxy)benzoic acid | C28H27FIN3O6

4-({(2S,4S)-4-Fluoro-1-[(4-{[(2-iodophenyl)carbamoyl]amino}-3-methoxyphenyl)acetyl]-2-pyrrolidinyl}methoxy)benzoic acid

  • Molecular FormulaC28H27FIN3O6
  • Average mass647.433 Da
  • Monoisotopic mass647.092834 Da
  • ChemSpider ID8071444

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-({(2S,4S)-4-Fluor-1-[(4-{[(2-iodphenyl)carbamoyl]amino}-3-methoxyphenyl)acetyl]-2-pyrrolidinyl}methoxy)benzoesäure [German] [ACD/IUPAC Name]
4-({(2S,4S)-4-Fluoro-1-[(4-{[(2-iodophenyl)carbamoyl]amino}-3-methoxyphenyl)acetyl]-2-pyrrolidinyl}methoxy)benzoic acid [ACD/IUPAC Name]
Acide 4-({(2S,4S)-4-fluoro-1-[2-(4-{[(2-iodophényl)carbamoyl]amino}-3-méthoxyphényl)acétyl]-2-pyrrolidinyl}méthoxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2S,4S)-4-fluoro-1-[2-[4-[[[(2-iodophenyl)amino]carbonyl]amino]-3-methoxyphenyl]acetyl]-2-pyrrolidinyl]methoxy]- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 706.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 381.0±32.9 °C
Index of Refraction: 1.676
Molar Refractivity: 150.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 369.03
ACD/KOC (pH 5.5): 1176.68
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 8.19
ACD/KOC (pH 7.4): 26.11
Polar Surface Area: 117 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 69.8±5.0 dyne/cm
Molar Volume: 398.6±5.0 cm3

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