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

C16H18N2O2 — CID 5271211

IUPAC4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzonitrile
SMILESCc1cc(CCCCCOc2ccc(C#N)cc2)on1
InChIInChI=1S/C16H18N2O2/c1-13-11-16(20-18-13)5-3-2-4-10-19-15-8-6-14(12-17)7-9-15/h6-9,11H,2-5,10H2,1H3
InChIKeySZJDDMLYIVZKFI-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.65
Rot. Bonds7

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

4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzonitrile (PubChem CID 5271211) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzonitrile.

Molecular Properties

Compound Name4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzonitrile
PubChem CID5271211
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzonitrile
SMILESCc1cc(CCCCCOc2ccc(C#N)cc2)on1
InChIInChI=1S/C16H18N2O2/c1-13-11-16(20-18-13)5-3-2-4-10-19-15-8-6-14(12-17)7-9-15/h6-9,11H,2-5,10H2,1H3
InChIKeySZJDDMLYIVZKFI-UHFFFAOYSA-N
XLogP3.65
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzonitrile?
The IUPAC name of 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzonitrile (CID 5271211) is 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzonitrile.
What is the SMILES notation for 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzonitrile?
The canonical SMILES for 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzonitrile is Cc1cc(CCCCCOc2ccc(C#N)cc2)on1.
What is the InChIKey of 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzonitrile?
The InChIKey is SZJDDMLYIVZKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-13-11-16(20-18-13)5-3-2-4-10-19-15-8-6-14(12-17)7-9-15/h6-9,11H,2-5,10H2,1H3.
What are the key properties of 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzonitrile?
4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzonitrile has a molecular weight of 270.33 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzonitrile is sourced from PubChem (CID 5271211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).