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

C21H20FNO2 — CID 2385536

IUPAC1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C21H20FNO2/c1-14-5-4-6-19(11-14)25-13-21(24)20-12-15(2)23(16(20)3)18-9-7-17(22)8-10-18/h4-12H,13H2,1-3H3
InChIKeyPBYLOHFKZDEYLK-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.80
Rot. Bonds5

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

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 2385536) 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-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylphenoxy)ethanone
PubChem CID2385536
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C21H20FNO2/c1-14-5-4-6-19(11-14)25-13-21(24)20-12-15(2)23(16(20)3)18-9-7-17(22)8-10-18/h4-12H,13H2,1-3H3
InChIKeyPBYLOHFKZDEYLK-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylphenoxy)ethanone (CID 2385536) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylphenoxy)ethanone is Cc1cccc(OCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylphenoxy)ethanone?
The InChIKey is PBYLOHFKZDEYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-14-5-4-6-19(11-14)25-13-21(24)20-12-15(2)23(16(20)3)18-9-7-17(22)8-10-18/h4-12H,13H2,1-3H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylphenoxy)ethanone?
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-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-(3-methylphenoxy)ethanone is sourced from PubChem (CID 2385536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).