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

C13H10BrFN4O4 — CID 59148340

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-(3-hydroxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2nonc2CCCO)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H10BrFN4O4/c14-8-6-7(3-4-9(8)15)19-12(18-22-13(19)21)11-10(2-1-5-20)16-23-17-11/h3-4,6,20H,1-2,5H2
InChIKeyRDAOFOPRGAVGDO-UHFFFAOYSA-N
MW385.15 g/mol
LogP1.70
Rot. Bonds5

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

4-(3-bromo-4-fluorophenyl)-3-[4-(3-hydroxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 59148340) has the molecular formula C13H10BrFN4O4 and a molecular weight of 385.15 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-(3-hydroxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-(3-hydroxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID59148340
Molecular FormulaC13H10BrFN4O4
Molecular Weight385.15 g/mol
Exact Mass383.99
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-(3-hydroxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2nonc2CCCO)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H10BrFN4O4/c14-8-6-7(3-4-9(8)15)19-12(18-22-13(19)21)11-10(2-1-5-20)16-23-17-11/h3-4,6,20H,1-2,5H2
InChIKeyRDAOFOPRGAVGDO-UHFFFAOYSA-N
XLogP1.70
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.15
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(3-hydroxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(3-hydroxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 59148340) is 4-(3-bromo-4-fluorophenyl)-3-[4-(3-hydroxypropyl)-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-hydroxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-(3-hydroxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2nonc2CCCO)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-(3-hydroxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is RDAOFOPRGAVGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN4O4/c14-8-6-7(3-4-9(8)15)19-12(18-22-13(19)21)11-10(2-1-5-20)16-23-17-11/h3-4,6,20H,1-2,5H2.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-(3-hydroxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-(3-hydroxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 385.15 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 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-hydroxypropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 59148340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).