1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone

C21H20FNO2 — CID 2388622

IUPAC1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H20FNO2/c1-14-6-4-5-7-21(14)25-13-20(24)19-12-15(2)23(16(19)3)18-10-8-17(22)9-11-18/h4-12H,13H2,1-3H3
InChIKeyONBVQWFELKQRLU-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.80
Rot. Bonds5

About 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 2388622) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone
PubChem CID2388622
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H20FNO2/c1-14-6-4-5-7-21(14)25-13-20(24)19-12-15(2)23(16(19)3)18-10-8-17(22)9-11-18/h4-12H,13H2,1-3H3
InChIKeyONBVQWFELKQRLU-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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone (CID 2388622) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is ONBVQWFELKQRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-14-6-4-5-7-21(14)25-13-20(24)19-12-15(2)23(16(19)3)18-10-8-17(22)9-11-18/h4-12H,13H2,1-3H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone?
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)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-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 2388622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).