2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C21H20FNO3 — CID 2386406

IUPAC2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)COc3cccc(F)c3)c2C)cc1
InChIInChI=1S/C21H20FNO3/c1-14-11-20(21(24)13-26-19-6-4-5-16(22)12-19)15(2)23(14)17-7-9-18(25-3)10-8-17/h4-12H,13H2,1-3H3
InChIKeyALOWNAKZYSHQMY-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.50
Rot. Bonds6

About 2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2386406) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2386406
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)COc3cccc(F)c3)c2C)cc1
InChIInChI=1S/C21H20FNO3/c1-14-11-20(21(24)13-26-19-6-4-5-16(22)12-19)15(2)23(14)17-7-9-18(25-3)10-8-17/h4-12H,13H2,1-3H3
InChIKeyALOWNAKZYSHQMY-UHFFFAOYSA-N
XLogP4.50
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]acetic acid
CID 806390
1-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidyl)ethan-1-o ne
CID 704877
2-chloro-1-(1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 1537017
1-(2-ethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 974663
2-[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzamide
CID 2109651
Ethanone, 1-(4-acetyl-1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl)-
CID 183411
1-[4-Acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 767208
3-[(4-Fluorophenoxy)methyl]-5-methoxy-1,2-dimethyl-1H-indole-4,7-dione
CID 10616319
CB2 Inhibitor, 4
CID 7599208
Ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 658482
1-(5-ethoxy-2-methyl-1-phenyl-1H-indol-3-yl)ethanone
CID 940424
2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
CID 2378291

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2386406) is 2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is COc1ccc(-n2c(C)cc(C(=O)COc3cccc(F)c3)c2C)cc1.
What is the InChIKey of 2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is ALOWNAKZYSHQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-14-11-20(21(24)13-26-19-6-4-5-16(22)12-19)15(2)23(14)17-7-9-18(25-3)10-8-17/h4-12H,13H2,1-3H3.
What are the key properties of 2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 353.39 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2386406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).