3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

C15H18N2O3 — CID 106793358

IUPAC3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCC(C(C)=O)c1nc(-c2ccc(C)cc2OC)no1
InChIInChI=1S/C15H18N2O3/c1-5-11(10(3)18)15-16-14(17-20-15)12-7-6-9(2)8-13(12)19-4/h6-8,11H,5H2,1-4H3
InChIKeyOAVAKBCQNRVBRQ-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.14
Rot. Bonds5

About 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 106793358) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID106793358
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCC(C(C)=O)c1nc(-c2ccc(C)cc2OC)no1
InChIInChI=1S/C15H18N2O3/c1-5-11(10(3)18)15-16-14(17-20-15)12-7-6-9(2)8-13(12)19-4/h6-8,11H,5H2,1-4H3
InChIKeyOAVAKBCQNRVBRQ-UHFFFAOYSA-N
XLogP3.14
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S)-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 106789684
5-(diethoxymethyl)-3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole
CID 106793354
(1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114007041
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106789680
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 106793379
2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
CID 106789676
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344808
N-ethyl-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106793455
5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818575
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344368
5-ethenyl-3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole
CID 106789413
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015498

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 106793358) is 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CCC(C(C)=O)c1nc(-c2ccc(C)cc2OC)no1.
What is the InChIKey of 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is OAVAKBCQNRVBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-5-11(10(3)18)15-16-14(17-20-15)12-7-6-9(2)8-13(12)19-4/h6-8,11H,5H2,1-4H3.
What are the key properties of 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 274.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 106793358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).