4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid

C12H10BrClN2O3 — CID 107940452

IUPAC4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2cc(Cl)cc(Br)c2)o1
InChIInChI=1S/C12H10BrClN2O3/c13-8-4-7(5-9(14)6-8)12-16-15-10(19-12)2-1-3-11(17)18/h4-6H,1-3H2,(H,17,18)
InChIKeyQUQSHQTWFIBFQU-UHFFFAOYSA-N
MW345.58 g/mol
LogP3.56
Rot. Bonds5

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

4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 107940452) has the molecular formula C12H10BrClN2O3 and a molecular weight of 345.58 g/mol. Its IUPAC name is 4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID107940452
Molecular FormulaC12H10BrClN2O3
Molecular Weight345.58 g/mol
Exact Mass343.96
IUPAC Name4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2cc(Cl)cc(Br)c2)o1
InChIInChI=1S/C12H10BrClN2O3/c13-8-4-7(5-9(14)6-8)12-16-15-10(19-12)2-1-3-11(17)18/h4-6H,1-3H2,(H,17,18)
InChIKeyQUQSHQTWFIBFQU-UHFFFAOYSA-N
XLogP3.56
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929793
3-[5-(3,5-dibromophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 107980690
4-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 81296148
4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929386
4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 63186939
3-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 107940869
5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 81296241
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
2-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 114018627
5-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 107953342
4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54930125
4-[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 60906941

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 107940452) is 4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is O=C(O)CCCc1nnc(-c2cc(Cl)cc(Br)c2)o1.
What is the InChIKey of 4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is QUQSHQTWFIBFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O3/c13-8-4-7(5-9(14)6-8)12-16-15-10(19-12)2-1-3-11(17)18/h4-6H,1-3H2,(H,17,18).
What are the key properties of 4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 345.58 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 107940452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).