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

C16H12N2O3 — CID 1255072

IUPAC[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C16H12N2O3/c1-11(19)20-14-9-7-13(8-10-14)16-17-15(18-21-16)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyDDLOGENSNVLZSP-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.33
Rot. Bonds3

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

[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate (PubChem CID 1255072) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is [4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate
PubChem CID1255072
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C16H12N2O3/c1-11(19)20-14-9-7-13(8-10-14)16-17-15(18-21-16)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyDDLOGENSNVLZSP-UHFFFAOYSA-N
XLogP3.33
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate?
The IUPAC name of [4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate (CID 1255072) is [4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate.
What is the SMILES notation for [4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate?
The canonical SMILES for [4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2nc(-c3ccccc3)no2)cc1.
What is the InChIKey of [4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate?
The InChIKey is DDLOGENSNVLZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-11(19)20-14-9-7-13(8-10-14)16-17-15(18-21-16)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of [4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate?
[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate has a molecular weight of 280.28 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl] acetate is sourced from PubChem (CID 1255072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).