[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate

C21H15BrCl2FNO3 — CID 166181591

IUPAC[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2cc(Br)ccc2Cl)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H15BrCl2FNO3/c1-11-7-15(12(2)26(11)14-4-6-19(25)18(24)9-14)20(27)10-29-21(28)16-8-13(22)3-5-17(16)23/h3-9H,10H2,1-2H3
InChIKeyQKZGDOULNSHPNN-UHFFFAOYSA-N
MW499.16 g/mol
LogP6.34
Rot. Bonds5

About [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate

[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate (PubChem CID 166181591) has the molecular formula C21H15BrCl2FNO3 and a molecular weight of 499.16 g/mol. Its IUPAC name is [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
PubChem CID166181591
Molecular FormulaC21H15BrCl2FNO3
Molecular Weight499.16 g/mol
Exact Mass496.96
IUPAC Name[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2cc(Br)ccc2Cl)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H15BrCl2FNO3/c1-11-7-15(12(2)26(11)14-4-6-19(25)18(24)9-14)20(27)10-29-21(28)16-8-13(22)3-5-17(16)23/h3-9H,10H2,1-2H3
InChIKeyQKZGDOULNSHPNN-UHFFFAOYSA-N
XLogP6.34
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.16
LogP ≤ 56.34
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-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776710
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 55449682
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 3570784
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 3888676
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 3597053
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4848808
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2452741
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9276195
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 18229075
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 3630921
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388023

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate (CID 166181591) is [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate is Cc1cc(C(=O)COC(=O)c2cc(Br)ccc2Cl)c(C)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The InChIKey is QKZGDOULNSHPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrCl2FNO3/c1-11-7-15(12(2)26(11)14-4-6-19(25)18(24)9-14)20(27)10-29-21(28)16-8-13(22)3-5-17(16)23/h3-9H,10H2,1-2H3.
What are the key properties of [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate has a molecular weight of 499.16 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 166181591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).