4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile

C18H15N3O3 — CID 71094219

IUPAC4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(C#N)cc3)n2)cc1O
InChIInChI=1S/C18H15N3O3/c1-11(2)23-16-8-7-14(9-15(16)22)17-20-18(24-21-17)13-5-3-12(10-19)4-6-13/h3-9,11,22H,1-2H3
InChIKeyMKOQIRYJGWQQHW-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.77
Rot. Bonds4

About 4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile

4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 71094219) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID71094219
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(C#N)cc3)n2)cc1O
InChIInChI=1S/C18H15N3O3/c1-11(2)23-16-8-7-14(9-15(16)22)17-20-18(24-21-17)13-5-3-12(10-19)4-6-13/h3-9,11,22H,1-2H3
InChIKeyMKOQIRYJGWQQHW-UHFFFAOYSA-N
XLogP3.77
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 71094219) is 4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile is CC(C)Oc1ccc(-c2noc(-c3ccc(C#N)cc3)n2)cc1O.
What is the InChIKey of 4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is MKOQIRYJGWQQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-11(2)23-16-8-7-14(9-15(16)22)17-20-18(24-21-17)13-5-3-12(10-19)4-6-13/h3-9,11,22H,1-2H3.
What are the key properties of 4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 321.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 71094219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).