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

C14H11ClFN5O5 — CID 139461582

IUPAC4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
SMILESNC(=O)CCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H11ClFN5O5/c15-8-6-7(3-4-9(8)16)21-12(19-25-14(21)23)11-13(20-26-18-11)24-5-1-2-10(17)22/h3-4,6H,1-2,5H2,(H2,17,22)
InChIKeyZYRIXCFAFRHPNF-UHFFFAOYSA-N
MW383.72 g/mol
LogP1.31
Rot. Bonds7

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

4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanamide (PubChem CID 139461582) has the molecular formula C14H11ClFN5O5 and a molecular weight of 383.72 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]butanamide.

Molecular Properties

Compound Name4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
PubChem CID139461582
Molecular FormulaC14H11ClFN5O5
Molecular Weight383.72 g/mol
Exact Mass383.04
IUPAC Name4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
SMILESNC(=O)CCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H11ClFN5O5/c15-8-6-7(3-4-9(8)16)21-12(19-25-14(21)23)11-13(20-26-18-11)24-5-1-2-10(17)22/h3-4,6H,1-2,5H2,(H2,17,22)
InChIKeyZYRIXCFAFRHPNF-UHFFFAOYSA-N
XLogP1.31
TPSA139.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.72
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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]butanamide?
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]butanamide (CID 139461582) is 4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanamide.
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]butanamide?
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]butanamide is NC(=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]butanamide?
The InChIKey is ZYRIXCFAFRHPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN5O5/c15-8-6-7(3-4-9(8)16)21-12(19-25-14(21)23)11-13(20-26-18-11)24-5-1-2-10(17)22/h3-4,6H,1-2,5H2,(H2,17,22).
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]butanamide?
4-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanamide has a molecular weight of 383.72 g/mol, XLogP of 1.31, 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]butanamide is sourced from PubChem (CID 139461582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).