2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole

C21H14F2N2O6 — CID 19552802

IUPAC2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
SMILESFC(F)Oc1ccc(-c2nnc(-c3ccc(COc4ccc5c(c4)OCO5)o3)o2)cc1
InChIInChI=1S/C21H14F2N2O6/c22-21(23)30-13-3-1-12(2-4-13)19-24-25-20(31-19)17-8-6-15(29-17)10-26-14-5-7-16-18(9-14)28-11-27-16/h1-9,21H,10-11H2
InChIKeyJRGUZCNBOQCBKJ-UHFFFAOYSA-N
MW428.35 g/mol
LogP4.91
Rot. Bonds7

About 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole

2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole (PubChem CID 19552802) has the molecular formula C21H14F2N2O6 and a molecular weight of 428.35 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
PubChem CID19552802
Molecular FormulaC21H14F2N2O6
Molecular Weight428.35 g/mol
Exact Mass428.08
IUPAC Name2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
SMILESFC(F)Oc1ccc(-c2nnc(-c3ccc(COc4ccc5c(c4)OCO5)o3)o2)cc1
InChIInChI=1S/C21H14F2N2O6/c22-21(23)30-13-3-1-12(2-4-13)19-24-25-20(31-19)17-8-6-15(29-17)10-26-14-5-7-16-18(9-14)28-11-27-16/h1-9,21H,10-11H2
InChIKeyJRGUZCNBOQCBKJ-UHFFFAOYSA-N
XLogP4.91
TPSA88.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole (CID 19552802) is 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole is FC(F)Oc1ccc(-c2nnc(-c3ccc(COc4ccc5c(c4)OCO5)o3)o2)cc1.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The InChIKey is JRGUZCNBOQCBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O6/c22-21(23)30-13-3-1-12(2-4-13)19-24-25-20(31-19)17-8-6-15(29-17)10-26-14-5-7-16-18(9-14)28-11-27-16/h1-9,21H,10-11H2.
What are the key properties of 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole has a molecular weight of 428.35 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19552802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).