1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole

C23H24N2O — CID 101469157

IUPAC1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole
SMILESC(#Cc1ccc(OCCCCCCn2ccnc2)cc1)c1ccccc1
InChIInChI=1S/C23H24N2O/c1(6-17-25-18-16-24-20-25)2-7-19-26-23-14-12-22(13-15-23)11-10-21-8-4-3-5-9-21/h3-5,8-9,12-16,18,20H,1-2,6-7,17,19H2
InChIKeyJYDNJIBHJXOZTF-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.92
Rot. Bonds8

About 1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole

1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole (PubChem CID 101469157) has the molecular formula C23H24N2O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole.

Molecular Properties

Compound Name1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole
PubChem CID101469157
Molecular FormulaC23H24N2O
Molecular Weight344.46 g/mol
Exact Mass344.19
IUPAC Name1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole
SMILESC(#Cc1ccc(OCCCCCCn2ccnc2)cc1)c1ccccc1
InChIInChI=1S/C23H24N2O/c1(6-17-25-18-16-24-20-25)2-7-19-26-23-14-12-22(13-15-23)11-10-21-8-4-3-5-9-21/h3-5,8-9,12-16,18,20H,1-2,6-7,17,19H2
InChIKeyJYDNJIBHJXOZTF-UHFFFAOYSA-N
XLogP4.92
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-fluorophenoxy)pentyl]imidazole
CID 2851826
1-[4-(4-chlorophenoxy)butyl]imidazole
CID 2843495
1-[4-(4-fluorophenoxy)butyl]imidazole
CID 31196577
4-[[4-(8-imidazol-1-yloctoxy)phenyl]diazenyl]benzonitrile
CID 101189546
1-[3-[4-[(E)-2-phenylethenyl]phenoxy]propyl]imidazole
CID 67859856
1-[4-(6-imidazol-1-ylhexoxy)phenyl]ethanol
CID 18921919
1-[10-(4-nitrophenoxy)decyl]imidazole
CID 13219131
1-[6-(3-methoxyphenoxy)hexyl]imidazole
CID 3758429
1-[4-(2-phenylmethoxyphenoxy)butyl]imidazole
CID 2995500
1-[4-(2-phenylphenoxy)butyl]imidazole
CID 4998739
1-[4-(3-methylphenoxy)butyl]imidazole
CID 2841395
1-(4-phenylsulfanylbutyl)imidazole
CID 58580494

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole?
The IUPAC name of 1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole (CID 101469157) is 1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole.
What is the SMILES notation for 1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole?
The canonical SMILES for 1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole is C(#Cc1ccc(OCCCCCCn2ccnc2)cc1)c1ccccc1.
What is the InChIKey of 1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole?
The InChIKey is JYDNJIBHJXOZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O/c1(6-17-25-18-16-24-20-25)2-7-19-26-23-14-12-22(13-15-23)11-10-21-8-4-3-5-9-21/h3-5,8-9,12-16,18,20H,1-2,6-7,17,19H2.
What are the key properties of 1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole?
1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole has a molecular weight of 344.46 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole is sourced from PubChem (CID 101469157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).