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

C12H12N2O4 — CID 22902402

IUPAC4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid
SMILESO=C(O)CCCOc1noc(-c2ccccc2)n1
InChIInChI=1S/C12H12N2O4/c15-10(16)7-4-8-17-12-13-11(18-14-12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,15,16)
InChIKeyIMAQDRFXVSEQJE-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.98
Rot. Bonds6

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

4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid (PubChem CID 22902402) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid.

Molecular Properties

Compound Name4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid
PubChem CID22902402
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid
SMILESO=C(O)CCCOc1noc(-c2ccccc2)n1
InChIInChI=1S/C12H12N2O4/c15-10(16)7-4-8-17-12-13-11(18-14-12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,15,16)
InChIKeyIMAQDRFXVSEQJE-UHFFFAOYSA-N
XLogP1.98
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid
CID 59944372
4-(3-phenyl-1,2-oxazol-5-yl)butanoic acid
CID 102036434
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride
CID 22902345
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetamide
CID 71279247
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
1,1'-biphenyl;decanedioic acid;hydrazine
CID 159076350
3-[methyl-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 122006749
5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63448625
3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979220

Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid?
The IUPAC name of 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid (CID 22902402) is 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid.
What is the SMILES notation for 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid?
The canonical SMILES for 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid is O=C(O)CCCOc1noc(-c2ccccc2)n1.
What is the InChIKey of 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid?
The InChIKey is IMAQDRFXVSEQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-10(16)7-4-8-17-12-13-11(18-14-12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,15,16).
What are the key properties of 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid?
4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid is sourced from PubChem (CID 22902402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).