[4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate

C17H15N3O4 — CID 71525299

IUPAC[4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2OC(c3ccncc3)=NN2C(C)=O)cc1
InChIInChI=1S/C17H15N3O4/c1-11(21)20-17(14-3-5-15(6-4-14)23-12(2)22)24-16(19-20)13-7-9-18-10-8-13/h3-10,17H,1-2H3
InChIKeyPAMFGYACFMOAFE-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.25
Rot. Bonds3

About [4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate

[4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate (PubChem CID 71525299) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is [4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate
PubChem CID71525299
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name[4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2OC(c3ccncc3)=NN2C(C)=O)cc1
InChIInChI=1S/C17H15N3O4/c1-11(21)20-17(14-3-5-15(6-4-14)23-12(2)22)24-16(19-20)13-7-9-18-10-8-13/h3-10,17H,1-2H3
InChIKeyPAMFGYACFMOAFE-UHFFFAOYSA-N
XLogP2.25
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
CID 95053156
1-(2-phenyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl)ethanone
CID 54578785
1-[(2R)-2,5-bis(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 752951
1-[(2R)-2-(4-methylphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53465288
1-[2-(4-chlorophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 23661086
1-[(2R)-2-(4-bromophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 957384
1-[(2R)-5-(4-methylphenyl)-2-pyridin-3-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 957388
[2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate
CID 95053147
1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063907
1-[(2R)-2-naphthalen-2-yl-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712559
[4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
CID 139220589
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302

Frequently Asked Questions

What is the IUPAC name of [4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate?
The IUPAC name of [4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate (CID 71525299) is [4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate is CC(=O)Oc1ccc(C2OC(c3ccncc3)=NN2C(C)=O)cc1.
What is the InChIKey of [4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate?
The InChIKey is PAMFGYACFMOAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-11(21)20-17(14-3-5-15(6-4-14)23-12(2)22)24-16(19-20)13-7-9-18-10-8-13/h3-10,17H,1-2H3.
What are the key properties of [4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate?
[4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate has a molecular weight of 325.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate is sourced from PubChem (CID 71525299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).