ChemSpider 2D Image | 3-[3-Methyl-4-(4-morpholinylmethyl)benzyl]-2-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}-1-benzothiophene-6-ol | C33H38N2O3S

3-[3-Methyl-4-(4-morpholinylmethyl)benzyl]-2-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}-1-benzothiophene-6-ol

  • Molecular FormulaC33H38N2O3S
  • Average mass542.731 Da
  • Monoisotopic mass542.260315 Da
  • ChemSpider ID13578122

More details:

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

3-[3-Methyl-4-(4-morpholinylmethyl)benzyl]-2-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}-1-benzothiophen-6-ol [German] [ACD/IUPAC Name]
3-[3-Methyl-4-(4-morpholinylmethyl)benzyl]-2-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}-1-benzothiophene-6-ol [ACD/IUPAC Name]
3-[3-Méthyl-4-(4-morpholinylméthyl)benzyl]-2-{4-[2-(1-pyrrolidinyl)éthoxy]phényl}-1-benzothiophène-6-ol [French] [ACD/IUPAC Name]
Benzo[b]thiophene-6-ol, 3-[[3-methyl-4-(4-morpholinylmethyl)phenyl]methyl]-2-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]- [ACD/Index Name]
3-(3-Methyl-4-morpholin-4-ylmethyl-benzyl)-2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-6-ol
3-[3-methyl-4-(morpholin-4-ylmethyl)benzyl]-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1-benzothiophene-6-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL281809/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 724.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 392.0±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 161.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.22
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 4.60
ACD/KOC (pH 5.5): 8.16
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 213.85
ACD/KOC (pH 7.4): 379.04
Polar Surface Area: 73 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 446.2±3.0 cm3

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