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

C19H21ClF3NO2 — CID 118169755

IUPACethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1CC(C)C
InChIInChI=1S/C19H21ClF3NO2/c1-5-26-18(25)16-15(13-6-8-14(20)9-7-13)12(4)17(19(21,22)23)24(16)10-11(2)3/h6-9,11H,5,10H2,1-4H3
InChIKeyXQKDUOPPMPYBQL-UHFFFAOYSA-N
MW387.83 g/mol
LogP5.97
Rot. Bonds5

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

ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate (PubChem CID 118169755) has the molecular formula C19H21ClF3NO2 and a molecular weight of 387.83 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate
PubChem CID118169755
Molecular FormulaC19H21ClF3NO2
Molecular Weight387.83 g/mol
Exact Mass387.12
IUPAC Nameethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1CC(C)C
InChIInChI=1S/C19H21ClF3NO2/c1-5-26-18(25)16-15(13-6-8-14(20)9-7-13)12(4)17(19(21,22)23)24(16)10-11(2)3/h6-9,11H,5,10H2,1-4H3
InChIKeyXQKDUOPPMPYBQL-UHFFFAOYSA-N
XLogP5.97
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.83
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 156010528
Ethyl 5-(4-chlorophenyl)-1H-pyrrole-2-carboxylate
CID 378974
[1-(4-Chlorophenyl)-3-(dimethylamino)propyl] 1-methylindole-2-carboxylate
CID 15983325
Ethyl 1-(4-chlorobenzyl)-1H-indole-2-carboxylate
CID 10519288
2H-Isoindole-1-carboxylic acid, 5-chloro-2-(2-(diethylamino)ethyl)-3-phenyl-, ethyl ester, monohydrochloride
CID 3045893
2H-Isoindole-1-carboxylic acid, 5-chloro-2-(3-(diethylamino)propyl)-3-phenyl-, ethyl ester, monohydrochloride
CID 3045895
2H-Isoindole-1-carboxylic acid, 5-chloro-3-(4-chlorophenyl)-2-(2-(diethylamino)ethyl)-, ethyl ester
CID 3045897
Ethyl 4-{[(4-chlorophenyl)methyl]carbamoyl}-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 4157956
Ethyl 4-{[(4-chlorophenyl)methyl]carbamoyl}-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16010417
Ethyl 1,4-dimethyl-3-phenyl-1H-pyrrole-2-carboxylate
CID 378982
Ethyl 1,3,5-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 156010468
4-(4-Fluoro-phenyl)-5-formyl-1-isopropyl-3-phenyl-1H-pyrrole-2-carboxylic Acid Ethyl Ester
CID 60021396

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate (CID 118169755) is ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1CC(C)C.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate?
The InChIKey is XQKDUOPPMPYBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NO2/c1-5-26-18(25)16-15(13-6-8-14(20)9-7-13)12(4)17(19(21,22)23)24(16)10-11(2)3/h6-9,11H,5,10H2,1-4H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate?
ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate has a molecular weight of 387.83 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 118169755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).