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

C24H25FN2O3 — CID 23798851

IUPAC[1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C24H25FN2O3/c1-5-18-6-10-20(11-7-18)26-23(28)17(4)30-24(29)22-14-15(2)27(16(22)3)21-12-8-19(25)9-13-21/h6-14,17H,5H2,1-4H3,(H,26,28)
InChIKeyWXXMIRDVPZXNEH-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.98
Rot. Bonds6

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

[1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 23798851) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is [1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID23798851
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C24H25FN2O3/c1-5-18-6-10-20(11-7-18)26-23(28)17(4)30-24(29)22-14-15(2)27(16(22)3)21-12-8-19(25)9-13-21/h6-14,17H,5H2,1-4H3,(H,26,28)
InChIKeyWXXMIRDVPZXNEH-UHFFFAOYSA-N
XLogP4.98
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.98
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

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951419
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4637279
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 55417043
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911939
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2365840
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508540
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8820686
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993807
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567381
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912216
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912211
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2554772

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 23798851) is [1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is CCc1ccc(NC(=O)C(C)OC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of [1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is WXXMIRDVPZXNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-5-18-6-10-20(11-7-18)26-23(28)17(4)30-24(29)22-14-15(2)27(16(22)3)21-12-8-19(25)9-13-21/h6-14,17H,5H2,1-4H3,(H,26,28).
What are the key properties of [1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 408.47 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 23798851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).