3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid

C12H10F2N2O4 — CID 97057682

IUPAC3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2cccc(OC(F)F)c2)no1
InChIInChI=1S/C12H10F2N2O4/c13-12(14)19-8-3-1-2-7(6-8)11-15-9(20-16-11)4-5-10(17)18/h1-3,6,12H,4-5H2,(H,17,18)
InChIKeyJMHHFAHUCGMVNB-UHFFFAOYSA-N
MW284.22 g/mol
LogP2.36
Rot. Bonds6

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

3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 97057682) has the molecular formula C12H10F2N2O4 and a molecular weight of 284.22 g/mol. Its IUPAC name is 3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID97057682
Molecular FormulaC12H10F2N2O4
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Name3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2cccc(OC(F)F)c2)no1
InChIInChI=1S/C12H10F2N2O4/c13-12(14)19-8-3-1-2-7(6-8)11-15-9(20-16-11)4-5-10(17)18/h1-3,6,12H,4-5H2,(H,17,18)
InChIKeyJMHHFAHUCGMVNB-UHFFFAOYSA-N
XLogP2.36
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 22343225
3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 155109541
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 3159643
4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 97058054
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 2041528
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46477015
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 28806185
3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 3273122
2-[3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008142
[3-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 43839720

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid (CID 97057682) is 3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid is O=C(O)CCc1nc(-c2cccc(OC(F)F)c2)no1.
What is the InChIKey of 3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is JMHHFAHUCGMVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O4/c13-12(14)19-8-3-1-2-7(6-8)11-15-9(20-16-11)4-5-10(17)18/h1-3,6,12H,4-5H2,(H,17,18).
What are the key properties of 3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 284.22 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 97057682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).