ethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate

C17H22ClFN2O3 — CID 67032155

IUPACethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate
SMILESCCOC(=O)C1(O)CN(c2cccc(Cl)c2F)C(CC(C)(C)C)=N1
InChIInChI=1S/C17H22ClFN2O3/c1-5-24-15(22)17(23)10-21(13(20-17)9-16(2,3)4)12-8-6-7-11(18)14(12)19/h6-8,23H,5,9-10H2,1-4H3
InChIKeyYACXKBCCEZFVOZ-UHFFFAOYSA-N
MW356.83 g/mol
LogP3.39
Rot. Bonds4

About ethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate

ethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate (PubChem CID 67032155) has the molecular formula C17H22ClFN2O3 and a molecular weight of 356.83 g/mol. Its IUPAC name is ethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate
PubChem CID67032155
Molecular FormulaC17H22ClFN2O3
Molecular Weight356.83 g/mol
Exact Mass356.13
IUPAC Nameethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate
SMILESCCOC(=O)C1(O)CN(c2cccc(Cl)c2F)C(CC(C)(C)C)=N1
InChIInChI=1S/C17H22ClFN2O3/c1-5-24-15(22)17(23)10-21(13(20-17)9-16(2,3)4)12-8-6-7-11(18)14(12)19/h6-8,23H,5,9-10H2,1-4H3
InChIKeyYACXKBCCEZFVOZ-UHFFFAOYSA-N
XLogP3.39
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate (CID 67032155) is ethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate is CCOC(=O)C1(O)CN(c2cccc(Cl)c2F)C(CC(C)(C)C)=N1.
What is the InChIKey of ethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate?
The InChIKey is YACXKBCCEZFVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O3/c1-5-24-15(22)17(23)10-21(13(20-17)9-16(2,3)4)12-8-6-7-11(18)14(12)19/h6-8,23H,5,9-10H2,1-4H3.
What are the key properties of ethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate?
ethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate has a molecular weight of 356.83 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-hydroxy-4H-imidazole-5-carboxylate is sourced from PubChem (CID 67032155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).