tert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate

C21H19Cl3N2O2 — CID 11293531

IUPACtert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl3N2O2/c1-12-18(20(27)28-21(2,3)4)25-19(16-10-7-14(23)11-17(16)24)26(12)15-8-5-13(22)6-9-15/h5-11H,1-4H3
InChIKeyIVSBKGWMJJCQHO-UHFFFAOYSA-N
MW437.75 g/mol
LogP6.76
Rot. Bonds3

About tert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate

tert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate (PubChem CID 11293531) has the molecular formula C21H19Cl3N2O2 and a molecular weight of 437.75 g/mol. Its IUPAC name is tert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate
PubChem CID11293531
Molecular FormulaC21H19Cl3N2O2
Molecular Weight437.75 g/mol
Exact Mass436.05
IUPAC Nametert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl3N2O2/c1-12-18(20(27)28-21(2,3)4)25-19(16-10-7-14(23)11-17(16)24)26(12)15-8-5-13(22)6-9-15/h5-11H,1-4H3
InChIKeyIVSBKGWMJJCQHO-UHFFFAOYSA-N
XLogP6.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.75
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate?
The IUPAC name of tert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate (CID 11293531) is tert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate is Cc1c(C(=O)OC(C)(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate?
The InChIKey is IVSBKGWMJJCQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N2O2/c1-12-18(20(27)28-21(2,3)4)25-19(16-10-7-14(23)11-17(16)24)26(12)15-8-5-13(22)6-9-15/h5-11H,1-4H3.
What are the key properties of tert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate?
tert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate has a molecular weight of 437.75 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 11293531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).