[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C21H17ClF2N2O3 — CID 4031076

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H17ClF2N2O3/c1-12-9-17(13(2)26(12)16-6-3-14(23)4-7-16)21(28)29-11-20(27)25-19-8-5-15(24)10-18(19)22/h3-10H,11H2,1-2H3,(H,25,27)
InChIKeyDSDVEPDCZIMWBG-UHFFFAOYSA-N
MW418.83 g/mol
LogP4.82
Rot. Bonds5

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 4031076) has the molecular formula C21H17ClF2N2O3 and a molecular weight of 418.83 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID4031076
Molecular FormulaC21H17ClF2N2O3
Molecular Weight418.83 g/mol
Exact Mass418.09
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H17ClF2N2O3/c1-12-9-17(13(2)26(12)16-6-3-14(23)4-7-16)21(28)29-11-20(27)25-19-8-5-15(24)10-18(19)22/h3-10H,11H2,1-2H3,(H,25,27)
InChIKeyDSDVEPDCZIMWBG-UHFFFAOYSA-N
XLogP4.82
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-[2-(2-chloro-4-fluoroanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979092
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4854296
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 41399295
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4848808
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2365840
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 23960641
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502457
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604243
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8820715
[2-(2,4-dichloroanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911809

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 4031076) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is DSDVEPDCZIMWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O3/c1-12-9-17(13(2)26(12)16-6-3-14(23)4-7-16)21(28)29-11-20(27)25-19-8-5-15(24)10-18(19)22/h3-10H,11H2,1-2H3,(H,25,27).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 418.83 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 4031076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).