3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid

C21H20BrCl2FN2O3 — CID 91046135

IUPAC3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid
SMILESCCC1(C(=O)OO)CN(c2ccc(Br)cc2F)C(C(C)(C)c2c(Cl)cccc2Cl)=N1
InChIInChI=1S/C21H20BrCl2FN2O3/c1-4-21(19(28)30-29)11-27(16-9-8-12(22)10-15(16)25)18(26-21)20(2,3)17-13(23)6-5-7-14(17)24/h5-10,29H,4,11H2,1-3H3
InChIKeyWRJCSPADKHAJCG-UHFFFAOYSA-N
MW518.21 g/mol
LogP6.26
Rot. Bonds5

About 3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid

3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid (PubChem CID 91046135) has the molecular formula C21H20BrCl2FN2O3 and a molecular weight of 518.21 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid
PubChem CID91046135
Molecular FormulaC21H20BrCl2FN2O3
Molecular Weight518.21 g/mol
Exact Mass516.00
IUPAC Name3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid
SMILESCCC1(C(=O)OO)CN(c2ccc(Br)cc2F)C(C(C)(C)c2c(Cl)cccc2Cl)=N1
InChIInChI=1S/C21H20BrCl2FN2O3/c1-4-21(19(28)30-29)11-27(16-9-8-12(22)10-15(16)25)18(26-21)20(2,3)17-13(23)6-5-7-14(17)24/h5-10,29H,4,11H2,1-3H3
InChIKeyWRJCSPADKHAJCG-UHFFFAOYSA-N
XLogP6.26
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.21
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid (CID 91046135) is 3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid is CCC1(C(=O)OO)CN(c2ccc(Br)cc2F)C(C(C)(C)c2c(Cl)cccc2Cl)=N1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid?
The InChIKey is WRJCSPADKHAJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrCl2FN2O3/c1-4-21(19(28)30-29)11-27(16-9-8-12(22)10-15(16)25)18(26-21)20(2,3)17-13(23)6-5-7-14(17)24/h5-10,29H,4,11H2,1-3H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid?
3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid has a molecular weight of 518.21 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid is sourced from PubChem (CID 91046135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).