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

C14H14Cl2N2O3 — CID 62933251

IUPAC4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C14H14Cl2N2O3/c1-14(2,7-12(19)20)6-11-17-18-13(21-11)8-3-4-9(15)10(16)5-8/h3-5H,6-7H2,1-2H3,(H,19,20)
InChIKeyJLZVSGLTTUVEQP-UHFFFAOYSA-N
MW329.18 g/mol
LogP4.09
Rot. Bonds5

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

4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 62933251) has the molecular formula C14H14Cl2N2O3 and a molecular weight of 329.18 g/mol. Its IUPAC name is 4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID62933251
Molecular FormulaC14H14Cl2N2O3
Molecular Weight329.18 g/mol
Exact Mass328.04
IUPAC Name4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C14H14Cl2N2O3/c1-14(2,7-12(19)20)6-11-17-18-13(21-11)8-3-4-9(15)10(16)5-8/h3-5H,6-7H2,1-2H3,(H,19,20)
InChIKeyJLZVSGLTTUVEQP-UHFFFAOYSA-N
XLogP4.09
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62934626
4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 118337274
3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55182108
4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62933767
3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62934117
2-[5-(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82134188
2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide
CID 159591813
4-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 55184922
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
4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62934630
4-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 81296148

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (CID 62933251) is 4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nnc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is JLZVSGLTTUVEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3/c1-14(2,7-12(19)20)6-11-17-18-13(21-11)8-3-4-9(15)10(16)5-8/h3-5H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 329.18 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 62933251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).