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

C12H14N2O4 — CID 114822230

IUPAC5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid
SMILESCc1cc(-c2nnc(CCCCC(=O)O)o2)co1
InChIInChI=1S/C12H14N2O4/c1-8-6-9(7-17-8)12-14-13-10(18-12)4-2-3-5-11(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyKPEKQFOGQYSCRJ-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.44
Rot. Bonds6

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

5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid (PubChem CID 114822230) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid
PubChem CID114822230
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid
SMILESCc1cc(-c2nnc(CCCCC(=O)O)o2)co1
InChIInChI=1S/C12H14N2O4/c1-8-6-9(7-17-8)12-14-13-10(18-12)4-2-3-5-11(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyKPEKQFOGQYSCRJ-UHFFFAOYSA-N
XLogP2.44
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.44
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

4-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 114822229
4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929386
4-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929342
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
5-(5-methyl-1,3,4-oxadiazol-2-yl)pentanoic acid
CID 60911040
4-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55162479
5-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 107953342
4-[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 60906941
4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 63186939
5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 81296241
5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 61033704
4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 54929432

Frequently Asked Questions

What is the IUPAC name of 5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The IUPAC name of 5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid (CID 114822230) is 5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid.
What is the SMILES notation for 5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The canonical SMILES for 5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid is Cc1cc(-c2nnc(CCCCC(=O)O)o2)co1.
What is the InChIKey of 5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The InChIKey is KPEKQFOGQYSCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8-6-9(7-17-8)12-14-13-10(18-12)4-2-3-5-11(15)16/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid has a molecular weight of 250.25 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid is sourced from PubChem (CID 114822230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).