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

C16H20N2O4 — CID 128995179

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(C3CCC(C)O3)n2)cc1OC
InChIInChI=1S/C16H20N2O4/c1-10-4-6-13(21-10)16-17-15(18-22-16)9-11-5-7-12(19-2)14(8-11)20-3/h5,7-8,10,13H,4,6,9H2,1-3H3
InChIKeyYTPOJUKWUKZYLI-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.92
Rot. Bonds5

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

3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole (PubChem CID 128995179) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole
PubChem CID128995179
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(C3CCC(C)O3)n2)cc1OC
InChIInChI=1S/C16H20N2O4/c1-10-4-6-13(21-10)16-17-15(18-22-16)9-11-5-7-12(19-2)14(8-11)20-3/h5,7-8,10,13H,4,6,9H2,1-3H3
InChIKeyYTPOJUKWUKZYLI-UHFFFAOYSA-N
XLogP2.92
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-chlorophenyl)methyl]-5-[(2R,5S)-5-methyloxolan-2-yl]-1,2,4-oxadiazole
CID 129381422
3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole
CID 95907115
[5-(5-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 81327285
3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine
CID 55096339
3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole
CID 122143315
cis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 154771318
3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 119948333
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 119948303
[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119948324
5-[(2R,5S)-5-methyloxolan-2-yl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 129381348
5-(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole
CID 100643804
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103822484

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole (CID 128995179) is 3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole is COc1ccc(Cc2noc(C3CCC(C)O3)n2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole?
The InChIKey is YTPOJUKWUKZYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10-4-6-13(21-10)16-17-15(18-22-16)9-11-5-7-12(19-2)14(8-11)20-3/h5,7-8,10,13H,4,6,9H2,1-3H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole?
3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole has a molecular weight of 304.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyloxolan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 128995179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).