ethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate

C13H10Cl2F2N2O2 — CID 66834819

IUPACethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(Cl)n1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C13H10Cl2F2N2O2/c1-3-21-12(20)10-6(2)18-13(15)19(10)11-8(14)4-7(16)5-9(11)17/h4-5H,3H2,1-2H3
InChIKeyYWSKOWPPCOBUII-UHFFFAOYSA-N
MW335.14 g/mol
LogP3.94
Rot. Bonds3

About ethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate

ethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate (PubChem CID 66834819) has the molecular formula C13H10Cl2F2N2O2 and a molecular weight of 335.14 g/mol. Its IUPAC name is ethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate
PubChem CID66834819
Molecular FormulaC13H10Cl2F2N2O2
Molecular Weight335.14 g/mol
Exact Mass334.01
IUPAC Nameethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(Cl)n1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C13H10Cl2F2N2O2/c1-3-21-12(20)10-6(2)18-13(15)19(10)11-8(14)4-7(16)5-9(11)17/h4-5H,3H2,1-2H3
InChIKeyYWSKOWPPCOBUII-UHFFFAOYSA-N
XLogP3.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate (CID 66834819) is ethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate is CCOC(=O)c1c(C)nc(Cl)n1-c1c(F)cc(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate?
The InChIKey is YWSKOWPPCOBUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F2N2O2/c1-3-21-12(20)10-6(2)18-13(15)19(10)11-8(14)4-7(16)5-9(11)17/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate?
ethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate has a molecular weight of 335.14 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 66834819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).