3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile

C17H21N3O3 — CID 146127800

IUPAC3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile
SMILESCOC(C)(C)c1noc(CCCCOc2cccc(C#N)c2)n1
InChIInChI=1S/C17H21N3O3/c1-17(2,21-3)16-19-15(23-20-16)9-4-5-10-22-14-8-6-7-13(11-14)12-18/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeySEKRMPXEKTZSRZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.22
Rot. Bonds8

About 3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile

3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile (PubChem CID 146127800) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile.

Molecular Properties

Compound Name3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile
PubChem CID146127800
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile
SMILESCOC(C)(C)c1noc(CCCCOc2cccc(C#N)c2)n1
InChIInChI=1S/C17H21N3O3/c1-17(2,21-3)16-19-15(23-20-16)9-4-5-10-22-14-8-6-7-13(11-14)12-18/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeySEKRMPXEKTZSRZ-UHFFFAOYSA-N
XLogP3.22
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile?
The IUPAC name of 3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile (CID 146127800) is 3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile.
What is the SMILES notation for 3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile?
The canonical SMILES for 3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile is COC(C)(C)c1noc(CCCCOc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile?
The InChIKey is SEKRMPXEKTZSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2,21-3)16-19-15(23-20-16)9-4-5-10-22-14-8-6-7-13(11-14)12-18/h6-8,11H,4-5,9-10H2,1-3H3.
What are the key properties of 3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile?
3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile has a molecular weight of 315.37 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butoxy]benzonitrile is sourced from PubChem (CID 146127800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).