3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

C20H22N2O4 — CID 2054878

IUPAC3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCCCCOc1ccc(-c2noc(-c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C20H22N2O4/c1-4-5-12-25-16-9-6-14(7-10-16)19-21-20(26-22-19)15-8-11-17(23-2)18(13-15)24-3/h6-11,13H,4-5,12H2,1-3H3
InChIKeyHHVCNOZXVXMMDI-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.60
Rot. Bonds8

About 3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 2054878) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID2054878
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCCCCOc1ccc(-c2noc(-c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C20H22N2O4/c1-4-5-12-25-16-9-6-14(7-10-16)19-21-20(26-22-19)15-8-11-17(23-2)18(13-15)24-3/h6-11,13H,4-5,12H2,1-3H3
InChIKeyHHVCNOZXVXMMDI-UHFFFAOYSA-N
XLogP4.60
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328687
5-(3,4-dimethoxyphenyl)-3-propyl-1,2,4-oxadiazole
CID 768428
3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 168997991
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
CID 19658114
3-(3,4-dimethoxyphenyl)-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 8895210
5-(4-fluorophenyl)-3-(4-propoxyphenyl)-1,2,4-oxadiazole
CID 46044140
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010360
3-(3-methoxy-4-propoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 46043975
4-butoxy-N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7655666
3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326088
5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole
CID 112572237

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 2054878) is 3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is CCCCOc1ccc(-c2noc(-c3ccc(OC)c(OC)c3)n2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is HHVCNOZXVXMMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-5-12-25-16-9-6-14(7-10-16)19-21-20(26-22-19)15-8-11-17(23-2)18(13-15)24-3/h6-11,13H,4-5,12H2,1-3H3.
What are the key properties of 3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 354.41 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2054878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).