2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole

C20H17FN2O4 — CID 56804029

IUPAC2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
SMILESFc1ccccc1-c1nnc(C2(c3ccc4c(c3)OCO4)CCOCC2)o1
InChIInChI=1S/C20H17FN2O4/c21-15-4-2-1-3-14(15)18-22-23-19(27-18)20(7-9-24-10-8-20)13-5-6-16-17(11-13)26-12-25-16/h1-6,11H,7-10,12H2
InChIKeyYETRJGIFIVVIOK-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.70
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole

2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 56804029) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
PubChem CID56804029
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
SMILESFc1ccccc1-c1nnc(C2(c3ccc4c(c3)OCO4)CCOCC2)o1
InChIInChI=1S/C20H17FN2O4/c21-15-4-2-1-3-14(15)18-22-23-19(27-18)20(7-9-24-10-8-20)13-5-6-16-17(11-13)26-12-25-16/h1-6,11H,7-10,12H2
InChIKeyYETRJGIFIVVIOK-UHFFFAOYSA-N
XLogP3.70
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole (CID 56804029) is 2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole is Fc1ccccc1-c1nnc(C2(c3ccc4c(c3)OCO4)CCOCC2)o1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is YETRJGIFIVVIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4/c21-15-4-2-1-3-14(15)18-22-23-19(27-18)20(7-9-24-10-8-20)13-5-6-16-17(11-13)26-12-25-16/h1-6,11H,7-10,12H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole?
2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 368.36 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 56804029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).