4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid

C22H21BrClFN3O4+ — CID 91805418

IUPAC4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid
SMILESCCOC(=O)C1=C(c2ccc(Br)nc2)N=C(c2c(F)cccc2Cl)[N+]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H20BrClFN3O4/c1-5-32-20(29)18-17(12-9-10-15(23)26-11-12)27-19(16-13(24)7-6-8-14(16)25)28(18,21(30)31)22(2,3)4/h6-11H,5H2,1-4H3/p+1
InChIKeyZAEIUEBIMRNCAB-UHFFFAOYSA-O
MW525.78 g/mol
LogP5.62
Rot. Bonds4

About 4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid

4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid (PubChem CID 91805418) has the molecular formula C22H21BrClFN3O4+ and a molecular weight of 525.78 g/mol. Its IUPAC name is 4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid
PubChem CID91805418
Molecular FormulaC22H21BrClFN3O4+
Molecular Weight525.78 g/mol
Exact Mass524.04
IUPAC Name4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid
SMILESCCOC(=O)C1=C(c2ccc(Br)nc2)N=C(c2c(F)cccc2Cl)[N+]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H20BrClFN3O4/c1-5-32-20(29)18-17(12-9-10-15(23)26-11-12)27-19(16-13(24)7-6-8-14(16)25)28(18,21(30)31)22(2,3)4/h6-11H,5H2,1-4H3/p+1
InChIKeyZAEIUEBIMRNCAB-UHFFFAOYSA-O
XLogP5.62
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.78
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate
CID 87576567
ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 118348302
ethyl 2-amino-5-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 53271473
ethyl 4-(2,3-dichlorophenyl)-2-fluorobenzoate
CID 134617655
ethyl 2-(2-chloro-6-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526266
ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 79970020
ethyl 4-bromo-8-chloroquinoline-3-carboxylate
CID 17040074
ethyl 2-amino-6-(2,6-difluorophenyl)furo[3,2-b]pyridine-3-carboxylate
CID 144796823
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009709
ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397211
ethyl 2,6-difluorobenzoate
CID 519631

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid?
The IUPAC name of 4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid (CID 91805418) is 4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid.
What is the SMILES notation for 4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid?
The canonical SMILES for 4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid is CCOC(=O)C1=C(c2ccc(Br)nc2)N=C(c2c(F)cccc2Cl)[N+]1(C(=O)O)C(C)(C)C.
What is the InChIKey of 4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid?
The InChIKey is ZAEIUEBIMRNCAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20BrClFN3O4/c1-5-32-20(29)18-17(12-9-10-15(23)26-11-12)27-19(16-13(24)7-6-8-14(16)25)28(18,21(30)31)22(2,3)4/h6-11H,5H2,1-4H3/p+1.
What are the key properties of 4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid?
4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid has a molecular weight of 525.78 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid is sourced from PubChem (CID 91805418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).