2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C21H19FN2O4S — CID 16513010

IUPAC2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCCOc2ccccc2C(C)=O)n1-c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O4S/c1-14(25)17-5-3-4-6-19(17)27-11-12-28-20(26)18-13-23-21(29-2)24(18)16-9-7-15(22)8-10-16/h3-10,13H,11-12H2,1-2H3
InChIKeyREHWHRJKXWVBDV-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.17
Rot. Bonds8

About 2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 16513010) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID16513010
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCCOc2ccccc2C(C)=O)n1-c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O4S/c1-14(25)17-5-3-4-6-19(17)27-11-12-28-20(26)18-13-23-21(29-2)24(18)16-9-7-15(22)8-10-16/h3-10,13H,11-12H2,1-2H3
InChIKeyREHWHRJKXWVBDV-UHFFFAOYSA-N
XLogP4.17
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of 2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 16513010) is 2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for 2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for 2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is CSc1ncc(C(=O)OCCOc2ccccc2C(C)=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is REHWHRJKXWVBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-14(25)17-5-3-4-6-19(17)27-11-12-28-20(26)18-13-23-21(29-2)24(18)16-9-7-15(22)8-10-16/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 16513010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).