4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile

C18H22N2O2 — CID 5271208

IUPAC4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile
SMILESCc1cc(CCCCCCCOc2ccc(C#N)cc2)on1
InChIInChI=1S/C18H22N2O2/c1-15-13-18(22-20-15)7-5-3-2-4-6-12-21-17-10-8-16(14-19)9-11-17/h8-11,13H,2-7,12H2,1H3
InChIKeyXXAOMPHWMCCPIS-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.43
Rot. Bonds9

About 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile

4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile (PubChem CID 5271208) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile.

Molecular Properties

Compound Name4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile
PubChem CID5271208
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile
SMILESCc1cc(CCCCCCCOc2ccc(C#N)cc2)on1
InChIInChI=1S/C18H22N2O2/c1-15-13-18(22-20-15)7-5-3-2-4-6-12-21-17-10-8-16(14-19)9-11-17/h8-11,13H,2-7,12H2,1H3
InChIKeyXXAOMPHWMCCPIS-UHFFFAOYSA-N
XLogP4.43
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
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 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile?
The IUPAC name of 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile (CID 5271208) is 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile.
What is the SMILES notation for 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile?
The canonical SMILES for 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile is Cc1cc(CCCCCCCOc2ccc(C#N)cc2)on1.
What is the InChIKey of 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile?
The InChIKey is XXAOMPHWMCCPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-15-13-18(22-20-15)7-5-3-2-4-6-12-21-17-10-8-16(14-19)9-11-17/h8-11,13H,2-7,12H2,1H3.
What are the key properties of 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile?
4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile has a molecular weight of 298.39 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile is sourced from PubChem (CID 5271208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).