5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole

C17H20N2O — CID 10730629

IUPAC5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole
SMILESCCCC#Cc1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C17H20N2O/c1-2-3-4-6-15-8-10-17(11-9-15)20-12-5-7-16-13-18-14-19-16/h8-11,13-14H,2-3,5,7,12H2,1H3,(H,18,19)
InChIKeyIQSOWIZWWSJISN-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.57
Rot. Bonds6

About 5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole

5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole (PubChem CID 10730629) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole.

Molecular Properties

Compound Name5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole
PubChem CID10730629
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole
SMILESCCCC#Cc1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C17H20N2O/c1-2-3-4-6-15-8-10-17(11-9-15)20-12-5-7-16-13-18-14-19-16/h8-11,13-14H,2-3,5,7,12H2,1H3,(H,18,19)
InChIKeyIQSOWIZWWSJISN-UHFFFAOYSA-N
XLogP3.57
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole?
The IUPAC name of 5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole (CID 10730629) is 5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole.
What is the SMILES notation for 5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole?
The canonical SMILES for 5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole is CCCC#Cc1ccc(OCCCc2cnc[nH]2)cc1.
What is the InChIKey of 5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole?
The InChIKey is IQSOWIZWWSJISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-2-3-4-6-15-8-10-17(11-9-15)20-12-5-7-16-13-18-14-19-16/h8-11,13-14H,2-3,5,7,12H2,1H3,(H,18,19).
What are the key properties of 5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole?
5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole has a molecular weight of 268.36 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-pent-1-ynylphenoxy)propyl]-1H-imidazole is sourced from PubChem (CID 10730629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).