3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione

C18H12ClFN4O6 — CID 159144317

About 3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione

3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 159144317) has the molecular formula C18H12ClFN4O6 and a molecular weight of 434.77 g/mol. Its IUPAC name is 3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione
• PubChem CID: 159144317
• Molecular Formula: C18H12ClFN4O6
• Molecular Weight: 434.77 g/mol
• Exact Mass: 434.04
• IUPAC Name: 3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione
• SMILES: Cc1c(CCCOc2nonc2-c2noc(=O)n2-c2ccc(F)c(Cl)c2)c(=O)c1=O
• InChI: InChI=1S/C18H12ClFN4O6/c1-8-10(15(26)14(8)25)3-2-6-28-17-13(21-30-23-17)16-22-29-18(27)24(16)9-4-5-12(20)11(19)7-9/h4-5,7H,2-3,6H2,1H3
• InChIKey: NUQCLIFZYDIYHB-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 130.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.77
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione (CID 159144317) is 3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione.

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

The canonical SMILES for 3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione is Cc1c(CCCOc2nonc2-c2noc(=O)n2-c2ccc(F)c(Cl)c2)c(=O)c1=O.

What is the InChIKey of 3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione?

The InChIKey is NUQCLIFZYDIYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O6/c1-8-10(15(26)14(8)25)3-2-6-28-17-13(21-30-23-17)16-22-29-18(27)24(16)9-4-5-12(20)11(19)7-9/h4-5,7H,2-3,6H2,1H3.

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

3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 434.77 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 159144317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).