4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile

C17H20N2O2 — CID 5271210

IUPAC4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile
SMILESCc1cc(CCCCCCOc2ccc(C#N)cc2)on1
InChIInChI=1S/C17H20N2O2/c1-14-12-17(21-19-14)6-4-2-3-5-11-20-16-9-7-15(13-18)8-10-16/h7-10,12H,2-6,11H2,1H3
InChIKeyXXDJWLMHTCPEMH-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.04
Rot. Bonds8

About 4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile

4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile (PubChem CID 5271210) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile.

Molecular Properties

Compound Name4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile
PubChem CID5271210
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile
SMILESCc1cc(CCCCCCOc2ccc(C#N)cc2)on1
InChIInChI=1S/C17H20N2O2/c1-14-12-17(21-19-14)6-4-2-3-5-11-20-16-9-7-15(13-18)8-10-16/h7-10,12H,2-6,11H2,1H3
InChIKeyXXDJWLMHTCPEMH-UHFFFAOYSA-N
XLogP4.04
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.04
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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Related Compounds

Disoxaril
CID 55717
Win 52035
CID 1786
Win 56590
CID 3082640
Isoxazole, 5-(4-methoxyphenyl)-3-phenyl-
CID 279122
Isoxazole, 5-(7-(4-(4,5-dihydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl-
CID 1790
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-methylphenoxy)pentyl)-3-methyl-
CID 5271219
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-(trifluoromethyl)phenoxy)pentyl)-3-methyl-
CID 5271225
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-ethylphenoxy)pentyl)-3-methyl-
CID 5271226
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-(2-propenyl)phenoxy)pentyl)-3-methyl-
CID 5271231
Isoxazole, 5-(5-(2-(difluoromethyl)-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl-
CID 5271235
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-ethenylphenoxy)pentyl)-3-methyl-
CID 5271239
3-methyl-5-(7-(4-((4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy)heptyl)-1,2-oxazole
CID 5272139

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile?
The IUPAC name of 4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile (CID 5271210) is 4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile.
What is the SMILES notation for 4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile?
The canonical SMILES for 4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile is Cc1cc(CCCCCCOc2ccc(C#N)cc2)on1.
What is the InChIKey of 4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile?
The InChIKey is XXDJWLMHTCPEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-14-12-17(21-19-14)6-4-2-3-5-11-20-16-9-7-15(13-18)8-10-16/h7-10,12H,2-6,11H2,1H3.
What are the key properties of 4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile?
4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile has a molecular weight of 284.36 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-methyl-1,2-oxazol-5-yl)hexoxy]benzonitrile is sourced from PubChem (CID 5271210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).