3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole

C17H22N2O5 — CID 22039040

IUPAC3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C)n2)c(C2OCC(C)(C)CO2)cc1OC
InChIInChI=1S/C17H22N2O5/c1-10-18-15(19-24-10)11-6-13(20-4)14(21-5)7-12(11)16-22-8-17(2,3)9-23-16/h6-7,16H,8-9H2,1-5H3
InChIKeyHXQZWRSTEYMUNJ-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.13
Rot. Bonds4

About 3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole

3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 22039040) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole
PubChem CID22039040
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C)n2)c(C2OCC(C)(C)CO2)cc1OC
InChIInChI=1S/C17H22N2O5/c1-10-18-15(19-24-10)11-6-13(20-4)14(21-5)7-12(11)16-22-8-17(2,3)9-23-16/h6-7,16H,8-9H2,1-5H3
InChIKeyHXQZWRSTEYMUNJ-UHFFFAOYSA-N
XLogP3.13
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole (CID 22039040) is 3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole is COc1cc(-c2noc(C)n2)c(C2OCC(C)(C)CO2)cc1OC.
What is the InChIKey of 3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is HXQZWRSTEYMUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10-18-15(19-24-10)11-6-13(20-4)14(21-5)7-12(11)16-22-8-17(2,3)9-23-16/h6-7,16H,8-9H2,1-5H3.
What are the key properties of 3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole?
3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 334.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 22039040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).