1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole

C16H17ClN2O — CID 61493698

IUPAC1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole
SMILESCc1nccn1CCOc1ccccc1C#CCCCl
InChIInChI=1S/C16H17ClN2O/c1-14-18-10-11-19(14)12-13-20-16-8-3-2-6-15(16)7-4-5-9-17/h2-3,6,8,10-11H,5,9,12-13H2,1H3
InChIKeyJUQQKYMIYQXOIE-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.25
Rot. Bonds5

About 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole

1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole (PubChem CID 61493698) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole.

Molecular Properties

Compound Name1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole
PubChem CID61493698
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole
SMILESCc1nccn1CCOc1ccccc1C#CCCCl
InChIInChI=1S/C16H17ClN2O/c1-14-18-10-11-19(14)12-13-20-16-8-3-2-6-15(16)7-4-5-9-17/h2-3,6,8,10-11H,5,9,12-13H2,1H3
InChIKeyJUQQKYMIYQXOIE-UHFFFAOYSA-N
XLogP3.25
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole?
The IUPAC name of 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole (CID 61493698) is 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole.
What is the SMILES notation for 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole?
The canonical SMILES for 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole is Cc1nccn1CCOc1ccccc1C#CCCCl.
What is the InChIKey of 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole?
The InChIKey is JUQQKYMIYQXOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-14-18-10-11-19(14)12-13-20-16-8-3-2-6-15(16)7-4-5-9-17/h2-3,6,8,10-11H,5,9,12-13H2,1H3.
What are the key properties of 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole?
1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole has a molecular weight of 288.78 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole is sourced from PubChem (CID 61493698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).