5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole

C16H11FN2O4 — CID 9137700

IUPAC5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C16H11FN2O4/c17-11-3-1-10(2-4-11)16-18-15(23-19-16)8-20-12-5-6-13-14(7-12)22-9-21-13/h1-7H,8-9H2
InChIKeyWYCRPYUVUNAVSV-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.18
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole

5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 9137700) has the molecular formula C16H11FN2O4 and a molecular weight of 314.27 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID9137700
Molecular FormulaC16H11FN2O4
Molecular Weight314.27 g/mol
Exact Mass314.07
IUPAC Name5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C16H11FN2O4/c17-11-3-1-10(2-4-11)16-18-15(23-19-16)8-20-12-5-6-13-14(7-12)22-9-21-13/h1-7H,8-9H2
InChIKeyWYCRPYUVUNAVSV-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 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 9137700) is 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole is Fc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is WYCRPYUVUNAVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O4/c17-11-3-1-10(2-4-11)16-18-15(23-19-16)8-20-12-5-6-13-14(7-12)22-9-21-13/h1-7H,8-9H2.
What are the key properties of 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-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 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 9137700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).