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

C20H17BrFNO2 — CID 2386460

IUPAC2-(4-bromophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(Br)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17BrFNO2/c1-13-11-19(14(2)23(13)17-7-5-16(22)6-8-17)20(24)12-25-18-9-3-15(21)4-10-18/h3-11H,12H2,1-2H3
InChIKeyGEOVJMNTFUNFFJ-UHFFFAOYSA-N
MW402.26 g/mol
LogP5.26
Rot. Bonds5

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

2-(4-bromophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2386460) has the molecular formula C20H17BrFNO2 and a molecular weight of 402.26 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2386460
Molecular FormulaC20H17BrFNO2
Molecular Weight402.26 g/mol
Exact Mass401.04
IUPAC Name2-(4-bromophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(Br)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17BrFNO2/c1-13-11-19(14(2)23(13)17-7-5-16(22)6-8-17)20(24)12-25-18-9-3-15(21)4-10-18/h3-11H,12H2,1-2H3
InChIKeyGEOVJMNTFUNFFJ-UHFFFAOYSA-N
XLogP5.26
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.26
LogP ≤ 55.26
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 2-(4-bromophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2386460) is 2-(4-bromophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)COc2ccc(Br)cc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is GEOVJMNTFUNFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFNO2/c1-13-11-19(14(2)23(13)17-7-5-16(22)6-8-17)20(24)12-25-18-9-3-15(21)4-10-18/h3-11H,12H2,1-2H3.
What are the key properties of 2-(4-bromophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(4-bromophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 402.26 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2386460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).