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

C14H16N2O4 — CID 116744207

IUPAC4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCOC(c1ccccc1)c1noc(CCCC(=O)O)n1
InChIInChI=1S/C14H16N2O4/c1-19-13(10-6-3-2-4-7-10)14-15-11(20-16-14)8-5-9-12(17)18/h2-4,6-7,13H,5,8-9H2,1H3,(H,17,18)
InChIKeyAUFIMQCCSYBVOL-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.21
Rot. Bonds7

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

4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 116744207) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID116744207
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCOC(c1ccccc1)c1noc(CCCC(=O)O)n1
InChIInChI=1S/C14H16N2O4/c1-19-13(10-6-3-2-4-7-10)14-15-11(20-16-14)8-5-9-12(17)18/h2-4,6-7,13H,5,8-9H2,1H3,(H,17,18)
InChIKeyAUFIMQCCSYBVOL-UHFFFAOYSA-N
XLogP2.21
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66490997
5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole
CID 87101717
ethyl 2-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 116744216
1-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116780931
1-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 116780933
3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 71755379
3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 116743875
3-[methoxy(phenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 116743762
3-amino-1-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837364
N-[(R)-(4-fluorophenyl)-phenylmethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 51956080
1-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 116743797
methyl (2R)-2-phenyl-2-[4-(3-propyl-1,2,4-oxadiazol-5-yl)butanoylamino]acetate
CID 95275306

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid (CID 116744207) is 4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid is COC(c1ccccc1)c1noc(CCCC(=O)O)n1.
What is the InChIKey of 4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is AUFIMQCCSYBVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-19-13(10-6-3-2-4-7-10)14-15-11(20-16-14)8-5-9-12(17)18/h2-4,6-7,13H,5,8-9H2,1H3,(H,17,18).
What are the key properties of 4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 116744207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).