ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate

C20H15F3N2O4 — CID 170695547

IUPACethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)[nH]c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15F3N2O4/c1-2-29-19(26)16-11-17(12-6-8-14(9-7-12)20(21,22)23)24-18(16)13-4-3-5-15(10-13)25(27)28/h3-11,24H,2H2,1H3
InChIKeyLJMNDFWCXDFGKQ-UHFFFAOYSA-N
MW404.34 g/mol
LogP5.45
Rot. Bonds5

About ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate

ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (PubChem CID 170695547) has the molecular formula C20H15F3N2O4 and a molecular weight of 404.34 g/mol. Its IUPAC name is ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
PubChem CID170695547
Molecular FormulaC20H15F3N2O4
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC Nameethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)[nH]c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15F3N2O4/c1-2-29-19(26)16-11-17(12-6-8-14(9-7-12)20(21,22)23)24-18(16)13-4-3-5-15(10-13)25(27)28/h3-11,24H,2H2,1H3
InChIKeyLJMNDFWCXDFGKQ-UHFFFAOYSA-N
XLogP5.45
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
CID 175986779
ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695733
ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate
CID 170695588
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
ethyl 2-(4-aminophenyl)-5-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylate
CID 170695718
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate
CID 70164860
ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate
CID 170695559
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (CID 170695547) is ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)[nH]c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The InChIKey is LJMNDFWCXDFGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4/c1-2-29-19(26)16-11-17(12-6-8-14(9-7-12)20(21,22)23)24-18(16)13-4-3-5-15(10-13)25(27)28/h3-11,24H,2H2,1H3.
What are the key properties of ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate has a molecular weight of 404.34 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 170695547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).