3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid

C12H10ClFN2O3 — CID 63035433

IUPAC3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(Cc2ccc(F)cc2Cl)no1
InChIInChI=1S/C12H10ClFN2O3/c13-9-6-8(14)2-1-7(9)5-10-15-11(19-16-10)3-4-12(17)18/h1-2,6H,3-5H2,(H,17,18)
InChIKeyAOCAIEOREMUCKN-UHFFFAOYSA-N
MW284.67 g/mol
LogP2.47
Rot. Bonds5

About 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 63035433) has the molecular formula C12H10ClFN2O3 and a molecular weight of 284.67 g/mol. Its IUPAC name is 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID63035433
Molecular FormulaC12H10ClFN2O3
Molecular Weight284.67 g/mol
Exact Mass284.04
IUPAC Name3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(Cc2ccc(F)cc2Cl)no1
InChIInChI=1S/C12H10ClFN2O3/c13-9-6-8(14)2-1-7(9)5-10-15-11(19-16-10)3-4-12(17)18/h1-2,6H,3-5H2,(H,17,18)
InChIKeyAOCAIEOREMUCKN-UHFFFAOYSA-N
XLogP2.47
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 63344871
2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63034936
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20818911
4-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 63034928
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
CID 65261818
4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 82806983
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157675
2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid
CID 63036011
1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol
CID 136573702
methyl 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79714467
3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655449
4-[3-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 138004013

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid (CID 63035433) is 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid is O=C(O)CCc1nc(Cc2ccc(F)cc2Cl)no1.
What is the InChIKey of 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is AOCAIEOREMUCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3/c13-9-6-8(14)2-1-7(9)5-10-15-11(19-16-10)3-4-12(17)18/h1-2,6H,3-5H2,(H,17,18).
What are the key properties of 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 284.67 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 63035433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).