5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole

C18H23N3O2 — CID 5272765

IUPAC5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCCCOc2nc3ccccc3[nH]2)on1
InChIInChI=1S/C18H23N3O2/c1-14-13-15(23-21-14)9-5-3-2-4-8-12-22-18-19-16-10-6-7-11-17(16)20-18/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,19,20)
InChIKeyQWXNIFGMKSNELK-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.43
Rot. Bonds9

About 5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole

5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole (PubChem CID 5272765) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole
PubChem CID5272765
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCCCOc2nc3ccccc3[nH]2)on1
InChIInChI=1S/C18H23N3O2/c1-14-13-15(23-21-14)9-5-3-2-4-8-12-22-18-19-16-10-6-7-11-17(16)20-18/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,19,20)
InChIKeyQWXNIFGMKSNELK-UHFFFAOYSA-N
XLogP4.43
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole (CID 5272765) is 5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCCCOc2nc3ccccc3[nH]2)on1.
What is the InChIKey of 5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole?
The InChIKey is QWXNIFGMKSNELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14-13-15(23-21-14)9-5-3-2-4-8-12-22-18-19-16-10-6-7-11-17(16)20-18/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,19,20).
What are the key properties of 5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole?
5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole has a molecular weight of 313.40 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1H-benzimidazol-2-yloxy)heptyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 5272765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).