4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid

C13H12F2N2O4 — CID 103146492

IUPAC4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(CCOCC(F)F)no2)cc1
InChIInChI=1S/C13H12F2N2O4/c14-10(15)7-20-6-5-11-16-12(21-17-11)8-1-3-9(4-2-8)13(18)19/h1-4,10H,5-7H2,(H,18,19)
InChIKeyPOUQPZRKXURLRR-UHFFFAOYSA-N
MW298.24 g/mol
LogP2.26
Rot. Bonds7

About 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid

4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 103146492) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.24 g/mol. Its IUPAC name is 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID103146492
Molecular FormulaC13H12F2N2O4
Molecular Weight298.24 g/mol
Exact Mass298.08
IUPAC Name4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(CCOCC(F)F)no2)cc1
InChIInChI=1S/C13H12F2N2O4/c14-10(15)7-20-6-5-11-16-12(21-17-11)8-1-3-9(4-2-8)13(18)19/h1-4,10H,5-7H2,(H,18,19)
InChIKeyPOUQPZRKXURLRR-UHFFFAOYSA-N
XLogP2.26
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid (CID 103146492) is 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2nc(CCOCC(F)F)no2)cc1.
What is the InChIKey of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is POUQPZRKXURLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c14-10(15)7-20-6-5-11-16-12(21-17-11)8-1-3-9(4-2-8)13(18)19/h1-4,10H,5-7H2,(H,18,19).
What are the key properties of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 298.24 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 103146492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).