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

C15H11ClFN5O7 — CID 139461497

IUPACmethyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11ClFN5O7/c1-26-14(24)12(23)18-4-5-27-13-10(19-29-21-13)11-20-28-15(25)22(11)7-2-3-9(17)8(16)6-7/h2-3,6H,4-5H2,1H3,(H,18,23)
InChIKeyBQTQTLOFFYNHLA-UHFFFAOYSA-N
MW427.73 g/mol
LogP0.34
Rot. Bonds6

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

methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate (PubChem CID 139461497) has the molecular formula C15H11ClFN5O7 and a molecular weight of 427.73 g/mol. Its IUPAC name is methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate
PubChem CID139461497
Molecular FormulaC15H11ClFN5O7
Molecular Weight427.73 g/mol
Exact Mass427.03
IUPAC Namemethyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11ClFN5O7/c1-26-14(24)12(23)18-4-5-27-13-10(19-29-21-13)11-20-28-15(25)22(11)7-2-3-9(17)8(16)6-7/h2-3,6H,4-5H2,1H3,(H,18,23)
InChIKeyBQTQTLOFFYNHLA-UHFFFAOYSA-N
XLogP0.34
TPSA151.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.73
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate (CID 139461497) is methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate is COC(=O)C(=O)NCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate?
The InChIKey is BQTQTLOFFYNHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN5O7/c1-26-14(24)12(23)18-4-5-27-13-10(19-29-21-13)11-20-28-15(25)22(11)7-2-3-9(17)8(16)6-7/h2-3,6H,4-5H2,1H3,(H,18,23).
What are the key properties of methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate?
methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate has a molecular weight of 427.73 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate is sourced from PubChem (CID 139461497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).