1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone

C12H12N2O3 — CID 63345474

IUPAC1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
SMILESCOc1ccc(Cc2noc(C(C)=O)n2)cc1
InChIInChI=1S/C12H12N2O3/c1-8(15)12-13-11(14-17-12)7-9-3-5-10(16-2)6-4-9/h3-6H,7H2,1-2H3
InChIKeyBKKQNJPSGNQFRH-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.87
Rot. Bonds4

About 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone

1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone (PubChem CID 63345474) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
PubChem CID63345474
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
SMILESCOc1ccc(Cc2noc(C(C)=O)n2)cc1
InChIInChI=1S/C12H12N2O3/c1-8(15)12-13-11(14-17-12)7-9-3-5-10(16-2)6-4-9/h3-6H,7H2,1-2H3
InChIKeyBKKQNJPSGNQFRH-UHFFFAOYSA-N
XLogP1.87
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63346783
1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 115506377
2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 55152146
3-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 12762723
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 63345344
ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 63358352
1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63345472
2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079127
1-[3-[(4-methoxyphenyl)methyl]-5-methyl-1,2-oxazol-4-yl]ethanone
CID 102598875
ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 63357944
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63344609
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63349298

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone?
The IUPAC name of 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone (CID 63345474) is 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone is COc1ccc(Cc2noc(C(C)=O)n2)cc1.
What is the InChIKey of 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone?
The InChIKey is BKKQNJPSGNQFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8(15)12-13-11(14-17-12)7-9-3-5-10(16-2)6-4-9/h3-6H,7H2,1-2H3.
What are the key properties of 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone?
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone has a molecular weight of 232.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone is sourced from PubChem (CID 63345474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).