[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate

C20H15FN4O6 — CID 55553373

IUPAC[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
SMILESCOc1ccc(-c2nc(COC(=O)Cn3nc(-c4ccc(F)cc4)oc3=O)no2)cc1
InChIInChI=1S/C20H15FN4O6/c1-28-15-8-4-12(5-9-15)18-22-16(24-31-18)11-29-17(26)10-25-20(27)30-19(23-25)13-2-6-14(21)7-3-13/h2-9H,10-11H2,1H3
InChIKeyMKQUHRAFBQXVMG-UHFFFAOYSA-N
MW426.36 g/mol
LogP2.44
Rot. Bonds7

About [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate

[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate (PubChem CID 55553373) has the molecular formula C20H15FN4O6 and a molecular weight of 426.36 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
PubChem CID55553373
Molecular FormulaC20H15FN4O6
Molecular Weight426.36 g/mol
Exact Mass426.10
IUPAC Name[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
SMILESCOc1ccc(-c2nc(COC(=O)Cn3nc(-c4ccc(F)cc4)oc3=O)no2)cc1
InChIInChI=1S/C20H15FN4O6/c1-28-15-8-4-12(5-9-15)18-22-16(24-31-18)11-29-17(26)10-25-20(27)30-19(23-25)13-2-6-14(21)7-3-13/h2-9H,10-11H2,1H3
InChIKeyMKQUHRAFBQXVMG-UHFFFAOYSA-N
XLogP2.44
TPSA122.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
The IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate (CID 55553373) is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate.
What is the SMILES notation for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
The canonical SMILES for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate is COc1ccc(-c2nc(COC(=O)Cn3nc(-c4ccc(F)cc4)oc3=O)no2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
The InChIKey is MKQUHRAFBQXVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O6/c1-28-15-8-4-12(5-9-15)18-22-16(24-31-18)11-29-17(26)10-25-20(27)30-19(23-25)13-2-6-14(21)7-3-13/h2-9H,10-11H2,1H3.
What are the key properties of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate has a molecular weight of 426.36 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate is sourced from PubChem (CID 55553373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).