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

C13H14N2O4 — CID 61399896

IUPAC4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(Cc2cccc(O)c2)o1
InChIInChI=1S/C13H14N2O4/c16-10-4-1-3-9(7-10)8-12-15-14-11(19-12)5-2-6-13(17)18/h1,3-4,7,16H,2,5-6,8H2,(H,17,18)
InChIKeyDSYSNMDOZJLJOU-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.77
Rot. Bonds6

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

4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 61399896) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID61399896
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(Cc2cccc(O)c2)o1
InChIInChI=1S/C13H14N2O4/c16-10-4-1-3-9(7-10)8-12-15-14-11(19-12)5-2-6-13(17)18/h1,3-4,7,16H,2,5-6,8H2,(H,17,18)
InChIKeyDSYSNMDOZJLJOU-UHFFFAOYSA-N
XLogP1.77
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 60912310
5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 54929889
5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 60911711
4-[5-[(2,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62539693
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
4-(5-ethyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 60911431
4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 79217137
2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
CID 62503900
4-(5-amino-1,3,4-oxadiazol-2-yl)butanoic acid
CID 82468092
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 60912450
4-(5-quinolin-8-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 62876066

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid (CID 61399896) is 4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid is O=C(O)CCCc1nnc(Cc2cccc(O)c2)o1.
What is the InChIKey of 4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is DSYSNMDOZJLJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-10-4-1-3-9(7-10)8-12-15-14-11(19-12)5-2-6-13(17)18/h1,3-4,7,16H,2,5-6,8H2,(H,17,18).
What are the key properties of 4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 61399896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).