4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid

C14H10ClFN4O6 — CID 139461533

About 4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid

4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid (PubChem CID 139461533) has the molecular formula C14H10ClFN4O6 and a molecular weight of 384.71 g/mol. Its IUPAC name is 4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid
• PubChem CID: 139461533
• Molecular Formula: C14H10ClFN4O6
• Molecular Weight: 384.71 g/mol
• Exact Mass: 384.03
• IUPAC Name: 4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid
• SMILES: O=C(O)CCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C14H10ClFN4O6/c15-8-6-7(3-4-9(8)16)20-12(18-25-14(20)23)11-13(19-26-17-11)24-5-1-2-10(21)22/h3-4,6H,1-2,5H2,(H,21,22)
• InChIKey: YTIHMLGBTSWLFG-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 133.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.71
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid?

The IUPAC name of 4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid (CID 139461533) is 4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid.

What is the SMILES notation for 4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid?

The canonical SMILES for 4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid is O=C(O)CCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.

What is the InChIKey of 4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid?

The InChIKey is YTIHMLGBTSWLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4O6/c15-8-6-7(3-4-9(8)16)20-12(18-25-14(20)23)11-13(19-26-17-11)24-5-1-2-10(21)22/h3-4,6H,1-2,5H2,(H,21,22).

What are the key properties of 4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid?

4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid has a molecular weight of 384.71 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid is sourced from PubChem (CID 139461533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).