ChemSpider 2D Image | 4-[3-(2-Carboxyethyl)-4-{6-[(4-oxo-8-propyl-3,4-dihydro-2H-chromen-7-yl)oxy]hexyl}phenoxy]butanoic acid | C31H40O8

4-[3-(2-Carboxyethyl)-4-{6-[(4-oxo-8-propyl-3,4-dihydro-2H-chromen-7-yl)oxy]hexyl}phenoxy]butanoic acid

  • Molecular FormulaC31H40O8
  • Average mass540.644 Da
  • Monoisotopic mass540.272339 Da
  • ChemSpider ID8047695

More details:

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

4-[3-(2-Carboxyethyl)-4-{6-[(4-oxo-8-propyl-3,4-dihydro-2H-chromen-7-yl)oxy]hexyl}phenoxy]butanoic acid [ACD/IUPAC Name]
4-[3-(2-Carboxyethyl)-4-{6-[(4-oxo-8-propyl-3,4-dihydro-2H-chromen-7-yl)oxy]hexyl}phenoxy]butansäure [German] [ACD/IUPAC Name]
Acide 4-[3-(2-carboxyéthyl)-4-{6-[(4-oxo-8-propyl-3,4-dihydro-2H-chromén-7-yl)oxy]hexyl}phénoxy]butanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 5-(3-carboxypropoxy)-2-[6-[(3,4-dihydro-4-oxo-8-propyl-2H-1-benzopyran-7-yl)oxy]hexyl]- [ACD/Index Name]
4-{3-(2-Carboxy-ethyl)-4-[6-(4-oxo-8-propyl-chroman-7-yloxy)-hexyl]-phenoxy}-butyric acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL420075/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 766.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.2±3.0 kJ/mol
Flash Point: 246.4±26.4 °C
Index of Refraction: 1.561
Molar Refractivity: 146.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 7.19
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 520.25
ACD/KOC (pH 5.5): 931.95
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.31
Polar Surface Area: 119 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 452.5±3.0 cm3

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