4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

C17H7Cl2FN2O4 — CID 121414333

IUPAC4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2noc(-c3cc4c(Cl)ccc(Cl)c4o3)n2)cc1F
InChIInChI=1S/C17H7Cl2FN2O4/c18-10-3-4-11(19)14-9(10)6-13(25-14)16-21-15(22-26-16)7-1-2-8(17(23)24)12(20)5-7/h1-6H,(H,23,24)
InChIKeyPKIOAANQQGQFHH-UHFFFAOYSA-N
MW393.16 g/mol
LogP5.29
Rot. Bonds3

About 4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (PubChem CID 121414333) has the molecular formula C17H7Cl2FN2O4 and a molecular weight of 393.16 g/mol. Its IUPAC name is 4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
PubChem CID121414333
Molecular FormulaC17H7Cl2FN2O4
Molecular Weight393.16 g/mol
Exact Mass391.98
IUPAC Name4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2noc(-c3cc4c(Cl)ccc(Cl)c4o3)n2)cc1F
InChIInChI=1S/C17H7Cl2FN2O4/c18-10-3-4-11(19)14-9(10)6-13(25-14)16-21-15(22-26-16)7-1-2-8(17(23)24)12(20)5-7/h1-6H,(H,23,24)
InChIKeyPKIOAANQQGQFHH-UHFFFAOYSA-N
XLogP5.29
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.16
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (CID 121414333) is 4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is O=C(O)c1ccc(-c2noc(-c3cc4c(Cl)ccc(Cl)c4o3)n2)cc1F.
What is the InChIKey of 4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is PKIOAANQQGQFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7Cl2FN2O4/c18-10-3-4-11(19)14-9(10)6-13(25-14)16-21-15(22-26-16)7-1-2-8(17(23)24)12(20)5-7/h1-6H,(H,23,24).
What are the key properties of 4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 393.16 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,7-dichloro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 121414333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).