ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate

C17H17ClF3NO2 — CID 118169850

IUPACethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1CC
InChIInChI=1S/C17H17ClF3NO2/c1-4-22-14(16(23)24-5-2)13(10(3)15(22)17(19,20)21)11-6-8-12(18)9-7-11/h6-9H,4-5H2,1-3H3
InChIKeyIQNLPNCXKWARJZ-UHFFFAOYSA-N
MW359.78 g/mol
LogP5.33
Rot. Bonds4

About ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate

ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate (PubChem CID 118169850) has the molecular formula C17H17ClF3NO2 and a molecular weight of 359.78 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate
PubChem CID118169850
Molecular FormulaC17H17ClF3NO2
Molecular Weight359.78 g/mol
Exact Mass359.09
IUPAC Nameethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1CC
InChIInChI=1S/C17H17ClF3NO2/c1-4-22-14(16(23)24-5-2)13(10(3)15(22)17(19,20)21)11-6-8-12(18)9-7-11/h6-9H,4-5H2,1-3H3
InChIKeyIQNLPNCXKWARJZ-UHFFFAOYSA-N
XLogP5.33
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.78
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate (CID 118169850) is ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1CC.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
The InChIKey is IQNLPNCXKWARJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3NO2/c1-4-22-14(16(23)24-5-2)13(10(3)15(22)17(19,20)21)11-6-8-12(18)9-7-11/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate has a molecular weight of 359.78 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 118169850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).