methyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate

C22H15FN2O4 — CID 118730584

IUPACmethyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1
InChIInChI=1S/C22H15FN2O4/c1-27-22(26)16-4-2-15(3-5-16)21-24-20(25-29-21)14-6-10-18(11-7-14)28-19-12-8-17(23)9-13-19/h2-13H,1H3
InChIKeyVQWUJZVLXDJHFR-UHFFFAOYSA-N
MW390.37 g/mol
LogP5.12
Rot. Bonds5

About methyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate

methyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 118730584) has the molecular formula C22H15FN2O4 and a molecular weight of 390.37 g/mol. Its IUPAC name is methyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
PubChem CID118730584
Molecular FormulaC22H15FN2O4
Molecular Weight390.37 g/mol
Exact Mass390.10
IUPAC Namemethyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1
InChIInChI=1S/C22H15FN2O4/c1-27-22(26)16-4-2-15(3-5-16)21-24-20(25-29-21)14-6-10-18(11-7-14)28-19-12-8-17(23)9-13-19/h2-13H,1H3
InChIKeyVQWUJZVLXDJHFR-UHFFFAOYSA-N
XLogP5.12
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate (CID 118730584) is methyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate is COC(=O)c1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1.
What is the InChIKey of methyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
The InChIKey is VQWUJZVLXDJHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O4/c1-27-22(26)16-4-2-15(3-5-16)21-24-20(25-29-21)14-6-10-18(11-7-14)28-19-12-8-17(23)9-13-19/h2-13H,1H3.
What are the key properties of methyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
methyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 390.37 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 118730584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).