[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate

C22H20FNO4 — CID 4691048

IUPAC[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
SMILESCc1cc(C(=O)COC(=O)COc2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H20FNO4/c1-15-12-20(16(2)24(15)18-10-8-17(23)9-11-18)21(25)13-28-22(26)14-27-19-6-4-3-5-7-19/h3-12H,13-14H2,1-2H3
InChIKeyOXKABENLAMUFAK-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.04
Rot. Bonds7

About [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate

[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate (PubChem CID 4691048) has the molecular formula C22H20FNO4 and a molecular weight of 381.40 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
PubChem CID4691048
Molecular FormulaC22H20FNO4
Molecular Weight381.40 g/mol
Exact Mass381.14
IUPAC Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
SMILESCc1cc(C(=O)COC(=O)COc2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H20FNO4/c1-15-12-20(16(2)24(15)18-10-8-17(23)9-11-18)21(25)13-28-22(26)14-27-19-6-4-3-5-7-19/h3-12H,13-14H2,1-2H3
InChIKeyOXKABENLAMUFAK-UHFFFAOYSA-N
XLogP4.04
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844764
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
CID 110656353
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 2397770
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 2111884
[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8914221
N-[2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]hydrazinyl]-2-oxoethyl]-2-phenoxyacetamide
CID 24540815
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone
CID 110656317
2-(2,3-dimethoxyphenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110656344
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4241052
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18204185
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 7841514
[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 41466464

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate?
The IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate (CID 4691048) is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate?
The canonical SMILES for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate is Cc1cc(C(=O)COC(=O)COc2ccccc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate?
The InChIKey is OXKABENLAMUFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4/c1-15-12-20(16(2)24(15)18-10-8-17(23)9-11-18)21(25)13-28-22(26)14-27-19-6-4-3-5-7-19/h3-12H,13-14H2,1-2H3.
What are the key properties of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate?
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate has a molecular weight of 381.40 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate is sourced from PubChem (CID 4691048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).