3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

C59H56Cl4F6N4O8 — CID 159016370

About 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 159016370) has the molecular formula C59H56Cl4F6N4O8 and a molecular weight of 1204.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 159016370
• Molecular Formula: C59H56Cl4F6N4O8
• Molecular Weight: 1204.92 g/mol
• Exact Mass: 1202.28
• IUPAC Name: 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1C.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)cn1C.Cc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(C)c1C(F)(F)F
• InChI: InChI=1S/C16H15ClF3NO2.C15H16ClNO2.C14H11ClF3NO2.C14H14ClNO2/c1-4-23-15(22)13-12(10-5-7-11(17)8-6-10)9(2)14(21(13)3)16(18,19)20;1-4-19-15(18)14-13(10(2)9-17(14)3)11-5-7-12(16)8-6-11;1-7-10(8-3-5-9(15)6-4-8)11(13(20)21)19(2)12(7)14(16,17)18;1-3-18-14(17)13-12(9(2)8-16-13)10-4-6-11(15)7-5-10/h5-8H,4H2,1-3H3;5-9H,4H2,1-3H3;3-6H,1-2H3,(H,20,21);4-8,16H,3H2,1-2H3
• InChIKey: JTDHRXILINAUTD-UHFFFAOYSA-N
• XLogP: 16.87
• TPSA: 146.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.92
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (CID 159016370) is 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1C.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)cn1C.Cc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(C)c1C(F)(F)F.

What is the InChIKey of 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is JTDHRXILINAUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO2.C15H16ClNO2.C14H11ClF3NO2.C14H14ClNO2/c1-4-23-15(22)13-12(10-5-7-11(17)8-6-10)9(2)14(21(13)3)16(18,19)20;1-4-19-15(18)14-13(10(2)9-17(14)3)11-5-7-12(16)8-6-11;1-7-10(8-3-5-9(15)6-4-8)11(13(20)21)19(2)12(7)14(16,17)18;1-3-18-14(17)13-12(9(2)8-16-13)10-4-6-11(15)7-5-10/h5-8H,4H2,1-3H3;5-9H,4H2,1-3H3;3-6H,1-2H3,(H,20,21);4-8,16H,3H2,1-2H3.

What are the key properties of 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?

3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 1204.92 g/mol, XLogP of 16.87, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 159016370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).