1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone

C21H20FNO2 — CID 110656353

IUPAC1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)COc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C21H20FNO2/c1-14-4-8-18(9-5-14)23-15(2)12-20(16(23)3)21(24)13-25-19-10-6-17(22)7-11-19/h4-12H,13H2,1-3H3
InChIKeyHPXAEGTVFQKAGO-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.80
Rot. Bonds5

About 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 110656353) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID110656353
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)COc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C21H20FNO2/c1-14-4-8-18(9-5-14)23-15(2)12-20(16(23)3)21(24)13-25-19-10-6-17(22)7-11-19/h4-12H,13H2,1-3H3
InChIKeyHPXAEGTVFQKAGO-UHFFFAOYSA-N
XLogP4.80
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
CID 110656356
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844764
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7263130
2-(2,3-dimethoxyphenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110656344
methyl 4-[3-[2-(4-acetylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 26218022
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(methylamino)ethanone
CID 53355375
2-(3,5-dichlorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7262906
2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4223293
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
4-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931311
2-(4-fluorophenoxy)-1-(4-methylphenyl)ethanone
CID 14970240

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone (CID 110656353) is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone is Cc1ccc(-n2c(C)cc(C(=O)COc3ccc(F)cc3)c2C)cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is HPXAEGTVFQKAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-14-4-8-18(9-5-14)23-15(2)12-20(16(23)3)21(24)13-25-19-10-6-17(22)7-11-19/h4-12H,13H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone?
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 337.39 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 110656353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).