[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl] benzoate

C20H13N3O3 — CID 877917

IUPAC[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(-c2nc(-c3ccccn3)no2)cc1)c1ccccc1
InChIInChI=1S/C20H13N3O3/c24-20(15-6-2-1-3-7-15)25-16-11-9-14(10-12-16)19-22-18(23-26-19)17-8-4-5-13-21-17/h1-13H
InChIKeyXNTSMZKXUMZXID-UHFFFAOYSA-N
MW343.34 g/mol
LogP4.02
Rot. Bonds4

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

[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl] benzoate (PubChem CID 877917) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is [4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl] benzoate
PubChem CID877917
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC Name[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(-c2nc(-c3ccccn3)no2)cc1)c1ccccc1
InChIInChI=1S/C20H13N3O3/c24-20(15-6-2-1-3-7-15)25-16-11-9-14(10-12-16)19-22-18(23-26-19)17-8-4-5-13-21-17/h1-13H
InChIKeyXNTSMZKXUMZXID-UHFFFAOYSA-N
XLogP4.02
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl] benzoate?
The IUPAC name of [4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl] benzoate (CID 877917) is [4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl] benzoate.
What is the SMILES notation for [4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl] benzoate?
The canonical SMILES for [4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl] benzoate is O=C(Oc1ccc(-c2nc(-c3ccccn3)no2)cc1)c1ccccc1.
What is the InChIKey of [4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl] benzoate?
The InChIKey is XNTSMZKXUMZXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3/c24-20(15-6-2-1-3-7-15)25-16-11-9-14(10-12-16)19-22-18(23-26-19)17-8-4-5-13-21-17/h1-13H.
What are the key properties of [4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl] benzoate?
[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl] benzoate has a molecular weight of 343.34 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl] benzoate is sourced from PubChem (CID 877917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).