[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C22H19Cl2FN2O3 — CID 4637279

IUPAC[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H19Cl2FN2O3/c1-12-10-18(13(2)27(12)17-7-5-16(25)6-8-17)22(29)30-14(3)21(28)26-20-9-4-15(23)11-19(20)24/h4-11,14H,1-3H3,(H,26,28)
InChIKeyMAEODYBWMZITOC-UHFFFAOYSA-N
MW449.31 g/mol
LogP5.72
Rot. Bonds5

About [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 4637279) has the molecular formula C22H19Cl2FN2O3 and a molecular weight of 449.31 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID4637279
Molecular FormulaC22H19Cl2FN2O3
Molecular Weight449.31 g/mol
Exact Mass448.08
IUPAC Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H19Cl2FN2O3/c1-12-10-18(13(2)27(12)17-7-5-16(25)6-8-17)22(29)30-14(3)21(28)26-20-9-4-15(23)11-19(20)24/h4-11,14H,1-3H3,(H,26,28)
InChIKeyMAEODYBWMZITOC-UHFFFAOYSA-N
XLogP5.72
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.31
LogP ≤ 55.72
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

[1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 23798851
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864474
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4031076
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993767
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 5003205
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8820686
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529440
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7835026
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625417
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 4637279) is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is MAEODYBWMZITOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN2O3/c1-12-10-18(13(2)27(12)17-7-5-16(25)6-8-17)22(29)30-14(3)21(28)26-20-9-4-15(23)11-19(20)24/h4-11,14H,1-3H3,(H,26,28).
What are the key properties of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 449.31 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 4637279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).