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

C12H11ClN2O3 — CID 115079130

IUPAC3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESO=C(O)CCc1noc(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11ClN2O3/c13-9-3-1-8(2-4-9)7-11-14-10(15-18-11)5-6-12(16)17/h1-4H,5-7H2,(H,16,17)
InChIKeyAAQNGDSXPONTDE-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.33
Rot. Bonds5

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

3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid (PubChem CID 115079130) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
PubChem CID115079130
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESO=C(O)CCc1noc(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11ClN2O3/c13-9-3-1-8(2-4-9)7-11-14-10(15-18-11)5-6-12(16)17/h1-4H,5-7H2,(H,16,17)
InChIKeyAAQNGDSXPONTDE-UHFFFAOYSA-N
XLogP2.33
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342165
3-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079627
[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 18523550
methyl 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474499
2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079127
4-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63345077
1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63346783
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 60863892
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanone
CID 55203154
2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335873
2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid
CID 20770883
2-amino-N-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]acetamide;hydrochloride
CID 120841335

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid (CID 115079130) is 3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid is O=C(O)CCc1noc(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid?
The InChIKey is AAQNGDSXPONTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c13-9-3-1-8(2-4-9)7-11-14-10(15-18-11)5-6-12(16)17/h1-4H,5-7H2,(H,16,17).
What are the key properties of 3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid?
3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid has a molecular weight of 266.68 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid is sourced from PubChem (CID 115079130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).