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

C13H12BrClN2O3 — CID 81296241

IUPAC5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nnc(-c2ccc(Br)c(Cl)c2)o1
InChIInChI=1S/C13H12BrClN2O3/c14-9-6-5-8(7-10(9)15)13-17-16-11(20-13)3-1-2-4-12(18)19/h5-7H,1-4H2,(H,18,19)
InChIKeyZTXXRGFSNPWMQU-UHFFFAOYSA-N
MW359.61 g/mol
LogP3.95
Rot. Bonds6

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

5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid (PubChem CID 81296241) has the molecular formula C13H12BrClN2O3 and a molecular weight of 359.61 g/mol. Its IUPAC name is 5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
PubChem CID81296241
Molecular FormulaC13H12BrClN2O3
Molecular Weight359.61 g/mol
Exact Mass357.97
IUPAC Name5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nnc(-c2ccc(Br)c(Cl)c2)o1
InChIInChI=1S/C13H12BrClN2O3/c14-9-6-5-8(7-10(9)15)13-17-16-11(20-13)3-1-2-4-12(18)19/h5-7H,1-4H2,(H,18,19)
InChIKeyZTXXRGFSNPWMQU-UHFFFAOYSA-N
XLogP3.95
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.61
LogP ≤ 53.95
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

4-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 81296148
5-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 107953342
5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 61033704
4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 107940452
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39400194
5-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 60911296
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39352729
5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 114822230
4-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55162479
4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 114018570
4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 80537709

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The IUPAC name of 5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid (CID 81296241) is 5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid.
What is the SMILES notation for 5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The canonical SMILES for 5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid is O=C(O)CCCCc1nnc(-c2ccc(Br)c(Cl)c2)o1.
What is the InChIKey of 5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The InChIKey is ZTXXRGFSNPWMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O3/c14-9-6-5-8(7-10(9)15)13-17-16-11(20-13)3-1-2-4-12(18)19/h5-7H,1-4H2,(H,18,19).
What are the key properties of 5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid has a molecular weight of 359.61 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid is sourced from PubChem (CID 81296241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).