5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid

C16H20N2O3 — CID 62596472

IUPAC5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid
SMILESCc1cc(C)cc(Cc2noc(CCCCC(=O)O)n2)c1
InChIInChI=1S/C16H20N2O3/c1-11-7-12(2)9-13(8-11)10-14-17-15(21-18-14)5-3-4-6-16(19)20/h7-9H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyUELWSIXNAOROMN-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.07
Rot. Bonds7

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

5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid (PubChem CID 62596472) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid
PubChem CID62596472
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid
SMILESCc1cc(C)cc(Cc2noc(CCCCC(=O)O)n2)c1
InChIInChI=1S/C16H20N2O3/c1-11-7-12(2)9-13(8-11)10-14-17-15(21-18-14)5-3-4-6-16(19)20/h7-9H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyUELWSIXNAOROMN-UHFFFAOYSA-N
XLogP3.07
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 63758819
5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 62502007
3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524442
4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 63892563
1-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 63346153
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 60863892
5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 107915268
5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid
CID 43446819
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65130840
3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079130
4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344782
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 62691705

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid?
The IUPAC name of 5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid (CID 62596472) is 5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid.
What is the SMILES notation for 5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid?
The canonical SMILES for 5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid is Cc1cc(C)cc(Cc2noc(CCCCC(=O)O)n2)c1.
What is the InChIKey of 5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid?
The InChIKey is UELWSIXNAOROMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-7-12(2)9-13(8-11)10-14-17-15(21-18-14)5-3-4-6-16(19)20/h7-9H,3-6,10H2,1-2H3,(H,19,20).
What are the key properties of 5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid?
5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid is sourced from PubChem (CID 62596472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).