ethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate

C12H10ClFN2O2 — CID 71741259

IUPACethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(F)cc2Cl)[nH]1
InChIInChI=1S/C12H10ClFN2O2/c1-2-18-12(17)10-6-15-11(16-10)8-4-3-7(14)5-9(8)13/h3-6H,2H2,1H3,(H,15,16)
InChIKeyQWRIGRQEPIKCRK-UHFFFAOYSA-N
MW268.68 g/mol
LogP3.05
Rot. Bonds3

About ethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate

ethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate (PubChem CID 71741259) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate
PubChem CID71741259
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Nameethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(F)cc2Cl)[nH]1
InChIInChI=1S/C12H10ClFN2O2/c1-2-18-12(17)10-6-15-11(16-10)8-4-3-7(14)5-9(8)13/h3-6H,2H2,1H3,(H,15,16)
InChIKeyQWRIGRQEPIKCRK-UHFFFAOYSA-N
XLogP3.05
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate (CID 71741259) is ethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(F)cc2Cl)[nH]1.
What is the InChIKey of ethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate?
The InChIKey is QWRIGRQEPIKCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-2-18-12(17)10-6-15-11(16-10)8-4-3-7(14)5-9(8)13/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate?
ethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate has a molecular weight of 268.68 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-4-fluorophenyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 71741259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).