4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile

C18H13N3O2 — CID 162672884

IUPAC4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile
SMILESC=C(c1nc(-c2ccccc2)no1)C(O)c1ccc(C#N)cc1
InChIInChI=1S/C18H13N3O2/c1-12(16(22)14-9-7-13(11-19)8-10-14)18-20-17(21-23-18)15-5-3-2-4-6-15/h2-10,16,22H,1H2
InChIKeyVYJRREXFIJXBNU-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.36
Rot. Bonds4

About 4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile

4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile (PubChem CID 162672884) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile
PubChem CID162672884
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile
SMILESC=C(c1nc(-c2ccccc2)no1)C(O)c1ccc(C#N)cc1
InChIInChI=1S/C18H13N3O2/c1-12(16(22)14-9-7-13(11-19)8-10-14)18-20-17(21-23-18)15-5-3-2-4-6-15/h2-10,16,22H,1H2
InChIKeyVYJRREXFIJXBNU-UHFFFAOYSA-N
XLogP3.36
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile (CID 162672884) is 4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile is C=C(c1nc(-c2ccccc2)no1)C(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile?
The InChIKey is VYJRREXFIJXBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-12(16(22)14-9-7-13(11-19)8-10-14)18-20-17(21-23-18)15-5-3-2-4-6-15/h2-10,16,22H,1H2.
What are the key properties of 4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile?
4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile has a molecular weight of 303.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(3-phenyl-1,2,4-oxadiazol-5-yl)prop-2-enyl]benzonitrile is sourced from PubChem (CID 162672884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).