ChemSpider 2D Image | (2R)-7-{3-[2-Chloro-4-(2-methyl-2-butanyl)phenoxy]propoxy}-2-methyl-2-chromanecarboxylic acid | C25H31ClO5

(2R)-7-{3-[2-Chloro-4-(2-methyl-2-butanyl)phenoxy]propoxy}-2-methyl-2-chromanecarboxylic acid

  • Molecular FormulaC25H31ClO5
  • Average mass446.964 Da
  • Monoisotopic mass446.186005 Da
  • ChemSpider ID23244831

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-7-{3-[2-Chlor-4-(2-methyl-2-butanyl)phenoxy]propoxy}-2-methyl-2-chromancarbonsäure [German] [ACD/IUPAC Name]
(2R)-7-{3-[2-Chloro-4-(2-methyl-2-butanyl)phenoxy]propoxy}-2-methyl-2-chromanecarboxylic acid [ACD/IUPAC Name]
(2R)-7-{3-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]propoxy}-2-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
2H-1-Benzopyran-2-carboxylic acid, 7-[3-[2-chloro-4-(1,1-dimethylpropyl)phenoxy]propoxy]-3,4-dihydro-2-methyl-, (2R)- [ACD/Index Name]
Acide (2R)-7-{3-[2-chloro-4-(2-méthyl-2-butanyl)phénoxy]propoxy}-2-méthyl-2-chromanecarboxylique [French] [ACD/IUPAC Name]
(R)-7-{3-[2-Chloro-4-(1,1-dimethyl-propyl)-phenoxy]-propoxy}-2-methyl-chroman-2-carboxylic acid
CHEMBL369725
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL369725/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 301.5±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 120.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 288.49
ACD/KOC (pH 5.5): 435.37
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 14.61
ACD/KOC (pH 7.4): 22.05
Polar Surface Area: 65 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 378.5±3.0 cm3

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