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

C20H17ClFNO2 — CID 2481179

IUPAC1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccc(F)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClFNO2/c1-13-11-19(14(2)23(13)17-7-3-15(21)4-8-17)20(24)12-25-18-9-5-16(22)6-10-18/h3-11H,12H2,1-2H3
InChIKeyXSVIYOYFGRGMKL-UHFFFAOYSA-N
MW357.81 g/mol
LogP5.15
Rot. Bonds5

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

1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 2481179) has the molecular formula C20H17ClFNO2 and a molecular weight of 357.81 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID2481179
Molecular FormulaC20H17ClFNO2
Molecular Weight357.81 g/mol
Exact Mass357.09
IUPAC Name1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccc(F)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClFNO2/c1-13-11-19(14(2)23(13)17-7-3-15(21)4-8-17)20(24)12-25-18-9-5-16(22)6-10-18/h3-11H,12H2,1-2H3
InChIKeyXSVIYOYFGRGMKL-UHFFFAOYSA-N
XLogP5.15
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.81
LogP ≤ 55.15
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-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenoxy)ethanone (CID 2481179) is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenoxy)ethanone is Cc1cc(C(=O)COc2ccc(F)cc2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is XSVIYOYFGRGMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO2/c1-13-11-19(14(2)23(13)17-7-3-15(21)4-8-17)20(24)12-25-18-9-5-16(22)6-10-18/h3-11H,12H2,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenoxy)ethanone?
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 357.81 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 2481179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).