ChemSpider 2D Image | (2S)-2-(Cyclopropylmethoxy)-3-(4-{2-[2-(4-isopropylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}-1-benzothiophen-7-yl)propanoic acid | C30H33NO5S

(2S)-2-(Cyclopropylmethoxy)-3-(4-{2-[2-(4-isopropylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}-1-benzothiophen-7-yl)propanoic acid

  • Molecular FormulaC30H33NO5S
  • Average mass519.652 Da
  • Monoisotopic mass519.207947 Da
  • ChemSpider ID24702063

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(Cyclopropylmethoxy)-3-(4-{2-[2-(4-isopropylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}-1-benzothiophen-7-yl)propanoic acid [ACD/IUPAC Name]
(2S)-2-(Cyclopropylmethoxy)-3-(4-{2-[2-(4-isopropylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}-1-benzothiophen-7-yl)propansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-(cyclopropylméthoxy)-3-(4-{2-[2-(4-isopropylphényl)-5-méthyl-1,3-oxazol-4-yl]éthoxy}-1-benzothiophén-7-yl)propanoïque [French] [ACD/IUPAC Name]
Benzo[b]thiophene-7-propanoic acid, α-(cyclopropylmethoxy)-4-[2-[5-methyl-2-[4-(1-methylethyl)phenyl]-4-oxazolyl]ethoxy]-, (αS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL485188/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 707.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 381.6±35.7 °C
Index of Refraction: 1.616
Molar Refractivity: 146.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 8.07
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 1280.29
ACD/KOC (pH 5.5): 1662.50
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 34.91
ACD/KOC (pH 7.4): 45.33
Polar Surface Area: 110 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 418.3±3.0 cm3

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