methyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate

C17H14IN3O2 — CID 66986124

IUPACmethyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccccn3)n(C)c2I)cc1
InChIInChI=1S/C17H14IN3O2/c1-21-15(18)14(20-16(21)13-5-3-4-10-19-13)11-6-8-12(9-7-11)17(22)23-2/h3-10H,1-2H3
InChIKeyUUZFQMUFVTTXHE-UHFFFAOYSA-N
MW419.22 g/mol
LogP3.54
Rot. Bonds3

About methyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate

methyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate (PubChem CID 66986124) has the molecular formula C17H14IN3O2 and a molecular weight of 419.22 g/mol. Its IUPAC name is methyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate
PubChem CID66986124
Molecular FormulaC17H14IN3O2
Molecular Weight419.22 g/mol
Exact Mass419.01
IUPAC Namemethyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccccn3)n(C)c2I)cc1
InChIInChI=1S/C17H14IN3O2/c1-21-15(18)14(20-16(21)13-5-3-4-10-19-13)11-6-8-12(9-7-11)17(22)23-2/h3-10H,1-2H3
InChIKeyUUZFQMUFVTTXHE-UHFFFAOYSA-N
XLogP3.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.22
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate?
The IUPAC name of methyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate (CID 66986124) is methyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate.
What is the SMILES notation for methyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate?
The canonical SMILES for methyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate is COC(=O)c1ccc(-c2nc(-c3ccccn3)n(C)c2I)cc1.
What is the InChIKey of methyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate?
The InChIKey is UUZFQMUFVTTXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O2/c1-21-15(18)14(20-16(21)13-5-3-4-10-19-13)11-6-8-12(9-7-11)17(22)23-2/h3-10H,1-2H3.
What are the key properties of methyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate?
methyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate has a molecular weight of 419.22 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-iodo-1-methyl-2-pyridin-2-ylimidazol-4-yl)benzoate is sourced from PubChem (CID 66986124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).