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

C20H16BrClFNO2 — CID 3882312

IUPAC1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-chloro-4-fluorophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccc(F)c(Cl)c2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H16BrClFNO2/c1-12-9-17(13(2)24(12)15-5-3-14(21)4-6-15)20(25)11-26-16-7-8-19(23)18(22)10-16/h3-10H,11H2,1-2H3
InChIKeyWKEMVEDNOMDQCG-UHFFFAOYSA-N
MW436.71 g/mol
LogP5.91
Rot. Bonds5

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

1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-chloro-4-fluorophenoxy)ethanone (PubChem CID 3882312) has the molecular formula C20H16BrClFNO2 and a molecular weight of 436.71 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-chloro-4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-chloro-4-fluorophenoxy)ethanone
PubChem CID3882312
Molecular FormulaC20H16BrClFNO2
Molecular Weight436.71 g/mol
Exact Mass435.00
IUPAC Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-chloro-4-fluorophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccc(F)c(Cl)c2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H16BrClFNO2/c1-12-9-17(13(2)24(12)15-5-3-14(21)4-6-15)20(25)11-26-16-7-8-19(23)18(22)10-16/h3-10H,11H2,1-2H3
InChIKeyWKEMVEDNOMDQCG-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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-chloro-4-fluorophenoxy)ethanone?
The IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-chloro-4-fluorophenoxy)ethanone (CID 3882312) is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-chloro-4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-chloro-4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-chloro-4-fluorophenoxy)ethanone is Cc1cc(C(=O)COc2ccc(F)c(Cl)c2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-chloro-4-fluorophenoxy)ethanone?
The InChIKey is WKEMVEDNOMDQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClFNO2/c1-12-9-17(13(2)24(12)15-5-3-14(21)4-6-15)20(25)11-26-16-7-8-19(23)18(22)10-16/h3-10H,11H2,1-2H3.
What are the key properties of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-chloro-4-fluorophenoxy)ethanone?
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-chloro-4-fluorophenoxy)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 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-chloro-4-fluorophenoxy)ethanone is sourced from PubChem (CID 3882312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).