3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile

C18H15N3O3 — CID 3035812

IUPAC3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile
SMILESN#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O
InChIInChI=1S/C18H15N3O3/c19-11-4-12-21-18(22)24-17(20-21)15-7-9-16(10-8-15)23-13-14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2
InChIKeyRBWUKXWSNXXLOG-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.00
Rot. Bonds6

About 3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile

3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile (PubChem CID 3035812) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile
PubChem CID3035812
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile
SMILESN#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O
InChIInChI=1S/C18H15N3O3/c19-11-4-12-21-18(22)24-17(20-21)15-7-9-16(10-8-15)23-13-14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2
InChIKeyRBWUKXWSNXXLOG-UHFFFAOYSA-N
XLogP3.00
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile?
The IUPAC name of 3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile (CID 3035812) is 3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile.
What is the SMILES notation for 3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile?
The canonical SMILES for 3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile is N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O.
What is the InChIKey of 3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile?
The InChIKey is RBWUKXWSNXXLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c19-11-4-12-21-18(22)24-17(20-21)15-7-9-16(10-8-15)23-13-14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2.
What are the key properties of 3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile?
3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile has a molecular weight of 321.34 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-3-yl]propanenitrile is sourced from PubChem (CID 3035812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).