2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole

C18H22N2O3 — CID 167870414

IUPAC2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole
SMILESc1nnc(-c2ccc(OCC3CCCC34CCOCC4)cc2)o1
InChIInChI=1S/C18H22N2O3/c1-2-15(18(7-1)8-10-21-11-9-18)12-22-16-5-3-14(4-6-16)17-20-19-13-23-17/h3-6,13,15H,1-2,7-12H2
InChIKeyVSWPVHIEVHEYLQ-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.71
Rot. Bonds4

About 2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole

2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole (PubChem CID 167870414) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole
PubChem CID167870414
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole
SMILESc1nnc(-c2ccc(OCC3CCCC34CCOCC4)cc2)o1
InChIInChI=1S/C18H22N2O3/c1-2-15(18(7-1)8-10-21-11-9-18)12-22-16-5-3-14(4-6-16)17-20-19-13-23-17/h3-6,13,15H,1-2,7-12H2
InChIKeyVSWPVHIEVHEYLQ-UHFFFAOYSA-N
XLogP3.71
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole (CID 167870414) is 2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole is c1nnc(-c2ccc(OCC3CCCC34CCOCC4)cc2)o1.
What is the InChIKey of 2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole?
The InChIKey is VSWPVHIEVHEYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-15(18(7-1)8-10-21-11-9-18)12-22-16-5-3-14(4-6-16)17-20-19-13-23-17/h3-6,13,15H,1-2,7-12H2.
What are the key properties of 2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole?
2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole has a molecular weight of 314.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-oxaspiro[4.5]decan-4-ylmethoxy)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 167870414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).