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

C20H16BrClFNO2 — CID 3611859

IUPAC2-(2-bromo-4-chlorophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(Cl)cc2Br)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16BrClFNO2/c1-12-9-17(13(2)24(12)16-6-4-15(23)5-7-16)19(25)11-26-20-8-3-14(22)10-18(20)21/h3-10H,11H2,1-2H3
InChIKeyFMSRADJMESACRJ-UHFFFAOYSA-N
MW436.71 g/mol
LogP5.91
Rot. Bonds5

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

2-(2-bromo-4-chlorophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 3611859) has the molecular formula C20H16BrClFNO2 and a molecular weight of 436.71 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID3611859
Molecular FormulaC20H16BrClFNO2
Molecular Weight436.71 g/mol
Exact Mass435.00
IUPAC Name2-(2-bromo-4-chlorophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(Cl)cc2Br)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16BrClFNO2/c1-12-9-17(13(2)24(12)16-6-4-15(23)5-7-16)19(25)11-26-20-8-3-14(22)10-18(20)21/h3-10H,11H2,1-2H3
InChIKeyFMSRADJMESACRJ-UHFFFAOYSA-N
XLogP5.91
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 55.91
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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Related Compounds

2-(2-Bromo-4-chlorophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2081601
2-(2-Bromo-4-fluorophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2105329
2-(2-Bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 2525922
2-(4-Bromo-2-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 2527844
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone
CID 2380594
2-(3-Chloro-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 16232940
1-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylphenoxy)ethanone
CID 2385536
2-(3-Fluorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2386406
2-(4-Bromophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2386460
1-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylphenoxy)ethanone
CID 2388622
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2407445
1-[1-(4-Chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
CID 2481179

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 3611859) is 2-(2-bromo-4-chlorophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)COc2ccc(Cl)cc2Br)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is FMSRADJMESACRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClFNO2/c1-12-9-17(13(2)24(12)16-6-4-15(23)5-7-16)19(25)11-26-20-8-3-14(22)10-18(20)21/h3-10H,11H2,1-2H3.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(2-bromo-4-chlorophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 436.71 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 3611859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).