[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C20H15F3N2O6 — CID 3901142

IUPAC[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O6/c1-11-8-15(12(2)24(11)14-5-3-4-13(9-14)20(21,22)23)16(26)10-30-19(27)17-6-7-18(31-17)25(28)29/h3-9H,10H2,1-2H3
InChIKeyWYYIGXPRDMBTFG-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.65
Rot. Bonds6

About [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 3901142) has the molecular formula C20H15F3N2O6 and a molecular weight of 436.34 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID3901142
Molecular FormulaC20H15F3N2O6
Molecular Weight436.34 g/mol
Exact Mass436.09
IUPAC Name[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O6/c1-11-8-15(12(2)24(11)14-5-3-4-13(9-14)20(21,22)23)16(26)10-30-19(27)17-6-7-18(31-17)25(28)29/h3-9H,10H2,1-2H3
InChIKeyWYYIGXPRDMBTFG-UHFFFAOYSA-N
XLogP4.65
TPSA104.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2626732
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 46818899
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 42983762
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-[(S)-methylsulfinyl]benzoate
CID 41252640
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 3617765
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate
CID 51429787
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2394595
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454862
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 2498514
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55358864
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40623326
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838950

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 3901142) is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is WYYIGXPRDMBTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O6/c1-11-8-15(12(2)24(11)14-5-3-4-13(9-14)20(21,22)23)16(26)10-30-19(27)17-6-7-18(31-17)25(28)29/h3-9H,10H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 436.34 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 3901142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).