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

C13H10ClFN6O5 — CID 139461504

IUPAC2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylurea
SMILESNC(=O)NCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN6O5/c14-7-5-6(1-2-8(7)15)21-10(19-25-13(21)23)9-11(20-26-18-9)24-4-3-17-12(16)22/h1-2,5H,3-4H2,(H3,16,17,22)
InChIKeyMPGDVZMRMQVMRV-UHFFFAOYSA-N
MW384.71 g/mol
LogP0.72
Rot. Bonds6

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

2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylurea (PubChem CID 139461504) has the molecular formula C13H10ClFN6O5 and a molecular weight of 384.71 g/mol. Its IUPAC name is 2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylurea.

Molecular Properties

Compound Name2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylurea
PubChem CID139461504
Molecular FormulaC13H10ClFN6O5
Molecular Weight384.71 g/mol
Exact Mass384.04
IUPAC Name2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylurea
SMILESNC(=O)NCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN6O5/c14-7-5-6(1-2-8(7)15)21-10(19-25-13(21)23)9-11(20-26-18-9)24-4-3-17-12(16)22/h1-2,5H,3-4H2,(H3,16,17,22)
InChIKeyMPGDVZMRMQVMRV-UHFFFAOYSA-N
XLogP0.72
TPSA151.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.71
LogP ≤ 50.72
H-Bond Donors ≤ 52
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 2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylurea?
The IUPAC name of 2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylurea (CID 139461504) is 2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylurea.
What is the SMILES notation for 2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylurea?
The canonical SMILES for 2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylurea is NC(=O)NCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylurea?
The InChIKey is MPGDVZMRMQVMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN6O5/c14-7-5-6(1-2-8(7)15)21-10(19-25-13(21)23)9-11(20-26-18-9)24-4-3-17-12(16)22/h1-2,5H,3-4H2,(H3,16,17,22).
What are the key properties of 2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylurea?
2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylurea has a molecular weight of 384.71 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylurea is sourced from PubChem (CID 139461504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).