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

C18H18N2O3 — CID 78878790

IUPAC3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(COc3ccc(C)cc3C)no2)cc1
InChIInChI=1S/C18H18N2O3/c1-12-4-9-16(13(2)10-12)22-11-17-19-18(23-20-17)14-5-7-15(21-3)8-6-14/h4-10H,11H2,1-3H3
InChIKeyACINJSDTRBWSPL-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.94
Rot. Bonds5

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

3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 78878790) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID78878790
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(COc3ccc(C)cc3C)no2)cc1
InChIInChI=1S/C18H18N2O3/c1-12-4-9-16(13(2)10-12)22-11-17-19-18(23-20-17)14-5-7-15(21-3)8-6-14/h4-10H,11H2,1-3H3
InChIKeyACINJSDTRBWSPL-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-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 78878775
3-methoxy-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
CID 31434194
3-[(4-fluoro-2-methylphenoxy)methyl]-5-naphthalen-2-yl-1,2,4-oxadiazole
CID 42692406
5-(4-methoxyphenyl)-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
CID 78878564
3-[(4-methoxyphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 42692255
5-naphthalen-2-yl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 42692396
2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
CID 31438227
methyl 3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 55578098
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
CID 61026773
5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 35499288
3-[(4-fluoro-2-methylphenoxy)methyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 42692377
3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 130536091

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 78878790) is 3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2nc(COc3ccc(C)cc3C)no2)cc1.
What is the InChIKey of 3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is ACINJSDTRBWSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12-4-9-16(13(2)10-12)22-11-17-19-18(23-20-17)14-5-7-15(21-3)8-6-14/h4-10H,11H2,1-3H3.
What are the key properties of 3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
3-[(2,4-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-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 78878790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).