4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid

C14H14Br2N2O3 — CID 107940461

IUPAC4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(-c2ccc(Br)cc2Br)o1
InChIInChI=1S/C14H14Br2N2O3/c1-14(2,7-12(19)20)6-11-17-18-13(21-11)9-4-3-8(15)5-10(9)16/h3-5H,6-7H2,1-2H3,(H,19,20)
InChIKeyBZDHFQOTTUHERL-UHFFFAOYSA-N
MW418.09 g/mol
LogP4.30
Rot. Bonds5

About 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid

4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 107940461) has the molecular formula C14H14Br2N2O3 and a molecular weight of 418.09 g/mol. Its IUPAC name is 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID107940461
Molecular FormulaC14H14Br2N2O3
Molecular Weight418.09 g/mol
Exact Mass415.94
IUPAC Name4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(-c2ccc(Br)cc2Br)o1
InChIInChI=1S/C14H14Br2N2O3/c1-14(2,7-12(19)20)6-11-17-18-13(21-11)9-4-3-8(15)5-10(9)16/h3-5H,6-7H2,1-2H3,(H,19,20)
InChIKeyBZDHFQOTTUHERL-UHFFFAOYSA-N
XLogP4.30
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.09
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 107940450
4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 114018570
4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62933767
4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62933251
4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 118337274
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62934626
3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55182108
3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62934117
3,3-dimethyl-4-(5-pentan-3-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 62934285
4-[5-(3,3-dimethylbutyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 114212425
2-(2,4-dibromophenyl)-5-iodo-1,3,4-oxadiazole
CID 107944229
4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62934630

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (CID 107940461) is 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nnc(-c2ccc(Br)cc2Br)o1.
What is the InChIKey of 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is BZDHFQOTTUHERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2O3/c1-14(2,7-12(19)20)6-11-17-18-13(21-11)9-4-3-8(15)5-10(9)16/h3-5H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 418.09 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 107940461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).