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

C14H12BrFN4O4 — CID 59148352

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCOCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C14H12BrFN4O4/c1-22-6-2-3-11-12(18-24-17-11)13-19-23-14(21)20(13)8-4-5-10(16)9(15)7-8/h4-5,7H,2-3,6H2,1H3
InChIKeyWQOHWOMGAKILLC-UHFFFAOYSA-N
MW399.18 g/mol
LogP2.36
Rot. Bonds6

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

4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 59148352) has the molecular formula C14H12BrFN4O4 and a molecular weight of 399.18 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID59148352
Molecular FormulaC14H12BrFN4O4
Molecular Weight399.18 g/mol
Exact Mass398.00
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCOCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C14H12BrFN4O4/c1-22-6-2-3-11-12(18-24-17-11)13-19-23-14(21)20(13)8-4-5-10(16)9(15)7-8/h4-5,7H,2-3,6H2,1H3
InChIKeyWQOHWOMGAKILLC-UHFFFAOYSA-N
XLogP2.36
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 52.36
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-(3-methoxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 59148352) is 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropyl)-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-(3-methoxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is COCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is WQOHWOMGAKILLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4O4/c1-22-6-2-3-11-12(18-24-17-11)13-19-23-14(21)20(13)8-4-5-10(16)9(15)7-8/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 399.18 g/mol, XLogP of 2.36, 6 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-(3-methoxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 59148352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).