4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid

C18H8F4N2O4 — CID 121414318

IUPAC4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(-c3cc4c(C(F)(F)F)ccc(F)c4o3)n2)cc1
InChIInChI=1S/C18H8F4N2O4/c19-12-6-5-11(18(20,21)22)10-7-13(27-14(10)12)16-23-15(24-28-16)8-1-3-9(4-2-8)17(25)26/h1-7H,(H,25,26)
InChIKeyFXUBADJBEQLXCF-UHFFFAOYSA-N
MW392.26 g/mol
LogP5.01
Rot. Bonds3

About 4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid

4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 121414318) has the molecular formula C18H8F4N2O4 and a molecular weight of 392.26 g/mol. Its IUPAC name is 4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID121414318
Molecular FormulaC18H8F4N2O4
Molecular Weight392.26 g/mol
Exact Mass392.04
IUPAC Name4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(-c3cc4c(C(F)(F)F)ccc(F)c4o3)n2)cc1
InChIInChI=1S/C18H8F4N2O4/c19-12-6-5-11(18(20,21)22)10-7-13(27-14(10)12)16-23-15(24-28-16)8-1-3-9(4-2-8)17(25)26/h1-7H,(H,25,26)
InChIKeyFXUBADJBEQLXCF-UHFFFAOYSA-N
XLogP5.01
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.26
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 121414318) is 4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2noc(-c3cc4c(C(F)(F)F)ccc(F)c4o3)n2)cc1.
What is the InChIKey of 4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is FXUBADJBEQLXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F4N2O4/c19-12-6-5-11(18(20,21)22)10-7-13(27-14(10)12)16-23-15(24-28-16)8-1-3-9(4-2-8)17(25)26/h1-7H,(H,25,26).
What are the key properties of 4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 392.26 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 121414318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).