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

C18H7ClF4N2O4 — CID 121414334

IUPAC3-chloro-4-[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)c(Cl)c1
InChIInChI=1S/C18H7ClF4N2O4/c19-11-5-7(17(26)27)1-2-8(11)15-24-16(29-25-15)13-6-9-10(18(21,22)23)3-4-12(20)14(9)28-13/h1-6H,(H,26,27)
InChIKeyHSGBFBIYVJAWNJ-UHFFFAOYSA-N
MW426.71 g/mol
LogP5.66
Rot. Bonds3

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

3-chloro-4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 121414334) has the molecular formula C18H7ClF4N2O4 and a molecular weight of 426.71 g/mol. Its IUPAC name is 3-chloro-4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID121414334
Molecular FormulaC18H7ClF4N2O4
Molecular Weight426.71 g/mol
Exact Mass426.00
IUPAC Name3-chloro-4-[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)c(Cl)c1
InChIInChI=1S/C18H7ClF4N2O4/c19-11-5-7(17(26)27)1-2-8(11)15-24-16(29-25-15)13-6-9-10(18(21,22)23)3-4-12(20)14(9)28-13/h1-6H,(H,26,27)
InChIKeyHSGBFBIYVJAWNJ-UHFFFAOYSA-N
XLogP5.66
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.71
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Unii-N8lrs5gbb6
CID 121414283
4-[5-(4,7-Dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
CID 121414303
4-[5-(4,7-Dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
CID 121414313
4-[5-[7-Fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 121414318
4-[5-(4,7-Dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoic acid
CID 132129743
4-[5-(4,7-Dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-fluorobenzoic acid
CID 155546317
US10752616, Code No. BHBA-033
CID 121414253
US10752616, Code No. BHBA-030
CID 121414287
US10752616, Code No. BHBA-014
CID 121414333
US10752616, Code No. BHBA-004
CID 121432524
US10752616, Code No. BHBA-010
CID 121414325
US10752616, Code No. BHBA-045
CID 121414257

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 3-chloro-4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 121414334) is 3-chloro-4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 3-chloro-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)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is HSGBFBIYVJAWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7ClF4N2O4/c19-11-5-7(17(26)27)1-2-8(11)15-24-16(29-25-15)13-6-9-10(18(21,22)23)3-4-12(20)14(9)28-13/h1-6H,(H,26,27).
What are the key properties of 3-chloro-4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
3-chloro-4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 426.71 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[5-[7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 121414334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).