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

C17H12N2O5 — CID 171475871

IUPAC2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cccc(-c2noc(-c3ccccc3)n2)c1
InChIInChI=1S/C17H12N2O5/c20-16(21)13(17(22)23)11-7-4-8-12(9-11)14-18-15(24-19-14)10-5-2-1-3-6-10/h1-9,13H,(H,20,21)(H,22,23)
InChIKeyQSCGWASLUSBIDE-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.66
Rot. Bonds5

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

2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid (PubChem CID 171475871) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid.

Molecular Properties

Compound Name2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid
PubChem CID171475871
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cccc(-c2noc(-c3ccccc3)n2)c1
InChIInChI=1S/C17H12N2O5/c20-16(21)13(17(22)23)11-7-4-8-12(9-11)14-18-15(24-19-14)10-5-2-1-3-6-10/h1-9,13H,(H,20,21)(H,22,23)
InChIKeyQSCGWASLUSBIDE-UHFFFAOYSA-N
XLogP2.66
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11357624
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
2-[3-(dicarboxymethyl)phenyl]propanedioic acid
CID 90984289
3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159299001
[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
CID 123369622
5-(4-chlorophenyl)-3-[3-[(1S)-1-phenylethoxy]phenyl]-1,2,4-oxadiazole
CID 93328876
3-oxo-2-(3-phenylphenyl)butanoic acid
CID 139972260
2-[[3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]propanoic acid
CID 67702705
[3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanediol
CID 167105376
[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 28527543
sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate
CID 162252966

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid?
The IUPAC name of 2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid (CID 171475871) is 2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid.
What is the SMILES notation for 2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid?
The canonical SMILES for 2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid is O=C(O)C(C(=O)O)c1cccc(-c2noc(-c3ccccc3)n2)c1.
What is the InChIKey of 2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid?
The InChIKey is QSCGWASLUSBIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-16(21)13(17(22)23)11-7-4-8-12(9-11)14-18-15(24-19-14)10-5-2-1-3-6-10/h1-9,13H,(H,20,21)(H,22,23).
What are the key properties of 2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid?
2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid has a molecular weight of 324.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid is sourced from PubChem (CID 171475871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).