4-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C13H11ClFN5O4 — CID 139461540

IUPAC4-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCNCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H11ClFN5O4/c1-16-4-5-22-12-10(17-24-19-12)11-18-23-13(21)20(11)7-2-3-9(15)8(14)6-7/h2-3,6,16H,4-5H2,1H3
InChIKeyIJELCJCZBWXRQI-UHFFFAOYSA-N
MW355.71 g/mol
LogP1.27
Rot. Bonds6

About 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 139461540) has the molecular formula C13H11ClFN5O4 and a molecular weight of 355.71 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID139461540
Molecular FormulaC13H11ClFN5O4
Molecular Weight355.71 g/mol
Exact Mass355.05
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCNCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H11ClFN5O4/c1-16-4-5-22-12-10(17-24-19-12)11-18-23-13(21)20(11)7-2-3-9(15)8(14)6-7/h2-3,6,16H,4-5H2,1H3
InChIKeyIJELCJCZBWXRQI-UHFFFAOYSA-N
XLogP1.27
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.71
LogP ≤ 51.27
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-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 139461540) is 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is CNCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is IJELCJCZBWXRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN5O4/c1-16-4-5-22-12-10(17-24-19-12)11-18-23-13(21)20(11)7-2-3-9(15)8(14)6-7/h2-3,6,16H,4-5H2,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 355.71 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 139461540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).