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

C14H16N2O3 — CID 63344301

IUPAC3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCOc1cccc(Cc2noc(C(C)C(C)=O)n2)c1
InChIInChI=1S/C14H16N2O3/c1-9(10(2)17)14-15-13(16-19-14)8-11-5-4-6-12(7-11)18-3/h4-7,9H,8H2,1-3H3
InChIKeyFFUVTMHVDINRMW-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.36
Rot. Bonds5

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

3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63344301) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63344301
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCOc1cccc(Cc2noc(C(C)C(C)=O)n2)c1
InChIInChI=1S/C14H16N2O3/c1-9(10(2)17)14-15-13(16-19-14)8-11-5-4-6-12(7-11)18-3/h4-7,9H,8H2,1-3H3
InChIKeyFFUVTMHVDINRMW-UHFFFAOYSA-N
XLogP2.36
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 62627840
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346314
N-ethyl-2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 62852078
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 61272827
4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345504
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344563
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 61262732
3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524109
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 62653786
1-[5-[(3-methoxyphenyl)methyl]-1,2-oxazol-4-yl]ethanone
CID 115093716
1-cyclopropyl-2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 63350290
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 61291586

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63344301) is 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is COc1cccc(Cc2noc(C(C)C(C)=O)n2)c1.
What is the InChIKey of 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is FFUVTMHVDINRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(10(2)17)14-15-13(16-19-14)8-11-5-4-6-12(7-11)18-3/h4-7,9H,8H2,1-3H3.
What are the key properties of 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 260.29 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63344301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).