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

C13H12Cl2N2O3 — CID 81491827

IUPAC4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C13H12Cl2N2O3/c1-7(5-12(18)19)4-11-16-13(17-20-11)8-2-3-9(14)10(15)6-8/h2-3,6-7H,4-5H2,1H3,(H,18,19)
InChIKeyMXDJIMFWVWELBC-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.70
Rot. Bonds5

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

4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid (PubChem CID 81491827) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
PubChem CID81491827
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C13H12Cl2N2O3/c1-7(5-12(18)19)4-11-16-13(17-20-11)8-2-3-9(14)10(15)6-8/h2-3,6-7H,4-5H2,1H3,(H,18,19)
InChIKeyMXDJIMFWVWELBC-UHFFFAOYSA-N
XLogP3.70
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 81491862
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81492497
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526091
4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 114329415
4-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 66425004
3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 136984595
3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 113329320
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 81492195
3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 83395279
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63350389
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
ethyl 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 57360994

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid (CID 81491827) is 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid is CC(CC(=O)O)Cc1nc(-c2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid?
The InChIKey is MXDJIMFWVWELBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c1-7(5-12(18)19)4-11-16-13(17-20-11)8-2-3-9(14)10(15)6-8/h2-3,6-7H,4-5H2,1H3,(H,18,19).
What are the key properties of 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid?
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid has a molecular weight of 315.16 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 81491827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).