3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole

C18H18N2O3 — CID 78878775

IUPAC3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(COc3cc(C)cc(C)c3)no2)cc1
InChIInChI=1S/C18H18N2O3/c1-12-8-13(2)10-16(9-12)22-11-17-19-18(23-20-17)14-4-6-15(21-3)7-5-14/h4-10H,11H2,1-3H3
InChIKeyQTTFKTJLUGSKNK-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.94
Rot. Bonds5

About 3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole

3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 78878775) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID78878775
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(COc3cc(C)cc(C)c3)no2)cc1
InChIInChI=1S/C18H18N2O3/c1-12-8-13(2)10-16(9-12)22-11-17-19-18(23-20-17)14-4-6-15(21-3)7-5-14/h4-10H,11H2,1-3H3
InChIKeyQTTFKTJLUGSKNK-UHFFFAOYSA-N
XLogP3.94
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 78878790
3-[(4-methoxyphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 42692255
3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 23205015
5-(3-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42692369
3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 130536091
ethane;3-ethyl-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 143067916
4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
CID 61035214
3-methoxy-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
CID 31434194
2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
CID 31438227
5-(4-methoxyphenyl)-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
CID 78878564
3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 63362112
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61375130

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 78878775) is 3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2nc(COc3cc(C)cc(C)c3)no2)cc1.
What is the InChIKey of 3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is QTTFKTJLUGSKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12-8-13(2)10-16(9-12)22-11-17-19-18(23-20-17)14-4-6-15(21-3)7-5-14/h4-10H,11H2,1-3H3.
What are the key properties of 3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 310.35 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 78878775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).