3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid

C13H7ClN2O4 — CID 106689512

IUPAC3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2noc(-c3ccc(Cl)o3)n2)c1
InChIInChI=1S/C13H7ClN2O4/c14-10-5-4-9(19-10)12-15-11(16-20-12)7-2-1-3-8(6-7)13(17)18/h1-6H,(H,17,18)
InChIKeyODVMYIVZFNKXGA-UHFFFAOYSA-N
MW290.66 g/mol
LogP3.35
Rot. Bonds3

About 3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid

3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 106689512) has the molecular formula C13H7ClN2O4 and a molecular weight of 290.66 g/mol. Its IUPAC name is 3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID106689512
Molecular FormulaC13H7ClN2O4
Molecular Weight290.66 g/mol
Exact Mass290.01
IUPAC Name3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2noc(-c3ccc(Cl)o3)n2)c1
InChIInChI=1S/C13H7ClN2O4/c14-10-5-4-9(19-10)12-15-11(16-20-12)7-2-1-3-8(6-7)13(17)18/h1-6H,(H,17,18)
InChIKeyODVMYIVZFNKXGA-UHFFFAOYSA-N
XLogP3.35
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.66
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11414183
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11357624
3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11471260
3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 79807411
3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159299001
3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 63024100
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
[3-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-piperidin-1-ylmethanone
CID 46321651
3-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11483040
3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11486592
sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate
CID 162252966

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 106689512) is 3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1cccc(-c2noc(-c3ccc(Cl)o3)n2)c1.
What is the InChIKey of 3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is ODVMYIVZFNKXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O4/c14-10-5-4-9(19-10)12-15-11(16-20-12)7-2-1-3-8(6-7)13(17)18/h1-6H,(H,17,18).
What are the key properties of 3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 290.66 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 106689512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).