methyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate

C16H20N2O2 — CID 51361223

IUPACmethyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)[nH]c1C(C)(C)C
InChIInChI=1S/C16H20N2O2/c1-10-6-8-11(9-7-10)14-17-12(15(19)20-5)13(18-14)16(2,3)4/h6-9H,1-5H3,(H,17,18)
InChIKeyJKMXVHSFSSJAIT-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.47
Rot. Bonds2

About methyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate

methyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate (PubChem CID 51361223) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate
PubChem CID51361223
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)[nH]c1C(C)(C)C
InChIInChI=1S/C16H20N2O2/c1-10-6-8-11(9-7-10)14-17-12(15(19)20-5)13(18-14)16(2,3)4/h6-9H,1-5H3,(H,17,18)
InChIKeyJKMXVHSFSSJAIT-UHFFFAOYSA-N
XLogP3.47
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate?
The IUPAC name of methyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate (CID 51361223) is methyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate is COC(=O)c1nc(-c2ccc(C)cc2)[nH]c1C(C)(C)C.
What is the InChIKey of methyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate?
The InChIKey is JKMXVHSFSSJAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10-6-8-11(9-7-10)14-17-12(15(19)20-5)13(18-14)16(2,3)4/h6-9H,1-5H3,(H,17,18).
What are the key properties of methyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate?
methyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-2-(4-methylphenyl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 51361223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).