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

C15H18N2O3 — CID 63345344

IUPAC1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
SMILESCOc1ccc(Cc2noc(CC(=O)C(C)C)n2)cc1
InChIInChI=1S/C15H18N2O3/c1-10(2)13(18)9-15-16-14(17-20-15)8-11-4-6-12(19-3)7-5-11/h4-7,10H,8-9H2,1-3H3
InChIKeySRIWSCZTKHPGTP-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.44
Rot. Bonds6

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

1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one (PubChem CID 63345344) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
PubChem CID63345344
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
SMILESCOc1ccc(Cc2noc(CC(=O)C(C)C)n2)cc1
InChIInChI=1S/C15H18N2O3/c1-10(2)13(18)9-15-16-14(17-20-15)8-11-4-6-12(19-3)7-5-11/h4-7,10H,8-9H2,1-3H3
InChIKeySRIWSCZTKHPGTP-UHFFFAOYSA-N
XLogP2.44
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63345472
1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 55202967
2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079127
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63345474
3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344735
methyl 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474499
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 61272827
3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524386
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346314
3-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 12762723
1-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 55065514
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 61375320

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one (CID 63345344) is 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one is COc1ccc(Cc2noc(CC(=O)C(C)C)n2)cc1.
What is the InChIKey of 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
The InChIKey is SRIWSCZTKHPGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(2)13(18)9-15-16-14(17-20-15)8-11-4-6-12(19-3)7-5-11/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one has a molecular weight of 274.32 g/mol, XLogP of 2.44, 6 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]-3-methylbutan-2-one is sourced from PubChem (CID 63345344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).