3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole

C16H11FN2O4 — CID 5300602

IUPAC3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
SMILESFc1ccc(OCc2nc(-c3ccc4c(c3)OCO4)no2)cc1
InChIInChI=1S/C16H11FN2O4/c17-11-2-4-12(5-3-11)20-8-15-18-16(19-23-15)10-1-6-13-14(7-10)22-9-21-13/h1-7H,8-9H2
InChIKeyKWKNHWIUSMXWFV-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.18
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole

3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 5300602) has the molecular formula C16H11FN2O4 and a molecular weight of 314.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
PubChem CID5300602
Molecular FormulaC16H11FN2O4
Molecular Weight314.27 g/mol
Exact Mass314.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
SMILESFc1ccc(OCc2nc(-c3ccc4c(c3)OCO4)no2)cc1
InChIInChI=1S/C16H11FN2O4/c17-11-2-4-12(5-3-11)20-8-15-18-16(19-23-15)10-1-6-13-14(7-10)22-9-21-13/h1-7H,8-9H2
InChIKeyKWKNHWIUSMXWFV-UHFFFAOYSA-N
XLogP3.18
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole (CID 5300602) is 3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole is Fc1ccc(OCc2nc(-c3ccc4c(c3)OCO4)no2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is KWKNHWIUSMXWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O4/c17-11-2-4-12(5-3-11)20-8-15-18-16(19-23-15)10-1-6-13-14(7-10)22-9-21-13/h1-7H,8-9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 314.27 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 5300602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).