1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole

C15H19ClN2O — CID 2853604

IUPAC1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole
SMILESCc1cc(OCCCCn2ccnc2)cc(C)c1Cl
InChIInChI=1S/C15H19ClN2O/c1-12-9-14(10-13(2)15(12)16)19-8-4-3-6-18-7-5-17-11-18/h5,7,9-11H,3-4,6,8H2,1-2H3
InChIKeyOVAKAUBQMKPERV-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.01
Rot. Bonds6

About 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole

1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole (PubChem CID 2853604) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole.

Molecular Properties

Compound Name1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole
PubChem CID2853604
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole
SMILESCc1cc(OCCCCn2ccnc2)cc(C)c1Cl
InChIInChI=1S/C15H19ClN2O/c1-12-9-14(10-13(2)15(12)16)19-8-4-3-6-18-7-5-17-11-18/h5,7,9-11H,3-4,6,8H2,1-2H3
InChIKeyOVAKAUBQMKPERV-UHFFFAOYSA-N
XLogP4.01
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole?
The IUPAC name of 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole (CID 2853604) is 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole.
What is the SMILES notation for 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole?
The canonical SMILES for 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole is Cc1cc(OCCCCn2ccnc2)cc(C)c1Cl.
What is the InChIKey of 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole?
The InChIKey is OVAKAUBQMKPERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-12-9-14(10-13(2)15(12)16)19-8-4-3-6-18-7-5-17-11-18/h5,7,9-11H,3-4,6,8H2,1-2H3.
What are the key properties of 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole?
1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole has a molecular weight of 278.78 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]imidazole is sourced from PubChem (CID 2853604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).