ChemSpider 2D Image | 4-({(2S,4S)-1-[(3-Chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-4-fluoro-2-pyrrolidinyl}methoxy)benzoic acid | C28H27ClFN3O5

4-({(2S,4S)-1-[(3-Chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-4-fluoro-2-pyrrolidinyl}methoxy)benzoic acid

  • Molecular FormulaC28H27ClFN3O5
  • Average mass539.982 Da
  • Monoisotopic mass539.162354 Da
  • ChemSpider ID13115474

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-({(2S,4S)-1-[(3-Chlor-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-4-fluor-2-pyrrolidinyl}methoxy)benzoesäure [German] [ACD/IUPAC Name]
4-({(2S,4S)-1-[(3-Chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-4-fluoro-2-pyrrolidinyl}methoxy)benzoic acid [ACD/IUPAC Name]
4-({(2S,4S)-1-[(3-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-4-fluoropyrrolidin-2-yl}methoxy)benzoic acid
Acide 4-({(2S,4S)-1-[2-(3-chloro-4-{[(2-méthylphényl)carbamoyl]amino}phényl)acétyl]-4-fluoro-2-pyrrolidinyl}méthoxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2S,4S)-1-[2-[3-chloro-4-[[[(2-methylphenyl)amino]carbonyl]amino]phenyl]acetyl]-4-fluoro-2-pyrrolidinyl]methoxy]- [ACD/Index Name]
4-[1-[3-chloro-4-[N'-(2-methylphenyl)ureido]phenylacetyl]-(4S)-fluoro-(2S)-pyrrolidinylmethoxy]benzoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL425647/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 663.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 354.8±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 140.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 421.18
ACD/KOC (pH 5.5): 1293.43
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 9.35
ACD/KOC (pH 7.4): 28.70
Polar Surface Area: 108 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 384.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement