8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one

C21H23N3O2 — CID 11695972

IUPAC8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one
SMILESO=C(CCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIInChI=1S/C21H23N3O2/c25-19(21-24-23-20(26-21)18-14-9-10-16-22-18)15-8-3-1-2-5-11-17-12-6-4-7-13-17/h4,6-7,9-10,12-14,16H,1-3,5,8,11,15H2
InChIKeyMKKVICQMAQSORB-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.90
Rot. Bonds10

About 8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one

8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one (PubChem CID 11695972) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one.

Molecular Properties

Compound Name8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one
PubChem CID11695972
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one
SMILESO=C(CCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIInChI=1S/C21H23N3O2/c25-19(21-24-23-20(26-21)18-14-9-10-16-22-18)15-8-3-1-2-5-11-17-12-6-4-7-13-17/h4,6-7,9-10,12-14,16H,1-3,5,8,11,15H2
InChIKeyMKKVICQMAQSORB-UHFFFAOYSA-N
XLogP4.90
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one?
The IUPAC name of 8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one (CID 11695972) is 8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one.
What is the SMILES notation for 8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one?
The canonical SMILES for 8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one is O=C(CCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1.
What is the InChIKey of 8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one?
The InChIKey is MKKVICQMAQSORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-19(21-24-23-20(26-21)18-14-9-10-16-22-18)15-8-3-1-2-5-11-17-12-6-4-7-13-17/h4,6-7,9-10,12-14,16H,1-3,5,8,11,15H2.
What are the key properties of 8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one?
8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one has a molecular weight of 349.43 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octan-1-one is sourced from PubChem (CID 11695972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).