4-(3-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C15H14BrFN4O4 — CID 59148351

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCOCCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C15H14BrFN4O4/c1-23-7-3-2-4-12-13(19-25-18-12)14-20-24-15(22)21(14)9-5-6-11(17)10(16)8-9/h5-6,8H,2-4,7H2,1H3
InChIKeyFHZVORLVUGGTDD-UHFFFAOYSA-N
MW413.20 g/mol
LogP2.75
Rot. Bonds7

About 4-(3-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 59148351) has the molecular formula C15H14BrFN4O4 and a molecular weight of 413.20 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID59148351
Molecular FormulaC15H14BrFN4O4
Molecular Weight413.20 g/mol
Exact Mass412.02
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCOCCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C15H14BrFN4O4/c1-23-7-3-2-4-12-13(19-25-18-12)14-20-24-15(22)21(14)9-5-6-11(17)10(16)8-9/h5-6,8H,2-4,7H2,1H3
InChIKeyFHZVORLVUGGTDD-UHFFFAOYSA-N
XLogP2.75
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.20
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 59148351) is 4-(3-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is COCCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is FHZVORLVUGGTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN4O4/c1-23-7-3-2-4-12-13(19-25-18-12)14-20-24-15(22)21(14)9-5-6-11(17)10(16)8-9/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 413.20 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-[4-(4-methoxybutyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 59148351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).