4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid

C14H16N2O4 — CID 62965876

IUPAC4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
SMILESCc1ccc(-c2nnc(CC(C)CC(=O)O)o2)cc1O
InChIInChI=1S/C14H16N2O4/c1-8(6-13(18)19)5-12-15-16-14(20-12)10-4-3-9(2)11(17)7-10/h3-4,7-8,17H,5-6H2,1-2H3,(H,18,19)
InChIKeyKQPNZULXCAMWPO-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.40
Rot. Bonds5

About 4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid

4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid (PubChem CID 62965876) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
PubChem CID62965876
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
SMILESCc1ccc(-c2nnc(CC(C)CC(=O)O)o2)cc1O
InChIInChI=1S/C14H16N2O4/c1-8(6-13(18)19)5-12-15-16-14(20-12)10-4-3-9(2)11(17)7-10/h3-4,7-8,17H,5-6H2,1-2H3,(H,18,19)
InChIKeyKQPNZULXCAMWPO-UHFFFAOYSA-N
XLogP2.40
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 54929244
3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62965180
3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62963811
4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965529
3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 79807918
4-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965355
4-[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965702
5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
CID 43513406
4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 55156555
4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965353
3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 62963992
3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid
CID 82135343

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid (CID 62965876) is 4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid is Cc1ccc(-c2nnc(CC(C)CC(=O)O)o2)cc1O.
What is the InChIKey of 4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The InChIKey is KQPNZULXCAMWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-8(6-13(18)19)5-12-15-16-14(20-12)10-4-3-9(2)11(17)7-10/h3-4,7-8,17H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 62965876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).