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

C14H13BrFN5O5 — CID 156664150

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-(4-hydroxybutoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2nonc2NOCCCCO)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C14H13BrFN5O5/c15-9-7-8(3-4-10(9)16)21-13(20-25-14(21)23)11-12(19-26-17-11)18-24-6-2-1-5-22/h3-4,7,22H,1-2,5-6H2,(H,18,19)
InChIKeyGJHHJLZMFVEMMN-UHFFFAOYSA-N
MW430.19 g/mol
LogP1.89
Rot. Bonds8

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

4-(3-bromo-4-fluorophenyl)-3-[4-(4-hydroxybutoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 156664150) has the molecular formula C14H13BrFN5O5 and a molecular weight of 430.19 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-(4-hydroxybutoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-(4-hydroxybutoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID156664150
Molecular FormulaC14H13BrFN5O5
Molecular Weight430.19 g/mol
Exact Mass429.01
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-(4-hydroxybutoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2nonc2NOCCCCO)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C14H13BrFN5O5/c15-9-7-8(3-4-10(9)16)21-13(20-25-14(21)23)11-12(19-26-17-11)18-24-6-2-1-5-22/h3-4,7,22H,1-2,5-6H2,(H,18,19)
InChIKeyGJHHJLZMFVEMMN-UHFFFAOYSA-N
XLogP1.89
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.19
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(4-hydroxybutoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(4-hydroxybutoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 156664150) is 4-(3-bromo-4-fluorophenyl)-3-[4-(4-hydroxybutoxyamino)-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-hydroxybutoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-(4-hydroxybutoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2nonc2NOCCCCO)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-(4-hydroxybutoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is GJHHJLZMFVEMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN5O5/c15-9-7-8(3-4-10(9)16)21-13(20-25-14(21)23)11-12(19-26-17-11)18-24-6-2-1-5-22/h3-4,7,22H,1-2,5-6H2,(H,18,19).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-(4-hydroxybutoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-(4-hydroxybutoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 430.19 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-[4-(4-hydroxybutoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 156664150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).