4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one

C13H14N2O3 — CID 28782356

IUPAC4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCc2ncon2)cc1
InChIInChI=1S/C13H14N2O3/c1-10(16)2-3-11-4-6-12(7-5-11)17-8-13-14-9-18-15-13/h4-7,9H,2-3,8H2,1H3
InChIKeyAKYKWNDPLHKDSP-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.17
Rot. Bonds6

About 4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one

4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one (PubChem CID 28782356) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one
PubChem CID28782356
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCc2ncon2)cc1
InChIInChI=1S/C13H14N2O3/c1-10(16)2-3-11-4-6-12(7-5-11)17-8-13-14-9-18-15-13/h4-7,9H,2-3,8H2,1H3
InChIKeyAKYKWNDPLHKDSP-UHFFFAOYSA-N
XLogP2.17
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methoxy]phenyl]butan-2-one
CID 9353837
4-[4-[(2,6-difluorophenyl)methoxy]phenyl]butan-2-one
CID 103990814
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
CID 24695398
4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
CID 115650921
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
3-[(4-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 113219733
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
1-[4-(3-oxobutyl)phenoxy]pentan-2-one
CID 62042090
4-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]butan-2-one
CID 107881269
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
N-ethyl-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 24701129
4-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]butan-2-one
CID 105371732

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one?
The IUPAC name of 4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one (CID 28782356) is 4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one.
What is the SMILES notation for 4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one?
The canonical SMILES for 4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one is CC(=O)CCc1ccc(OCc2ncon2)cc1.
What is the InChIKey of 4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one?
The InChIKey is AKYKWNDPLHKDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-10(16)2-3-11-4-6-12(7-5-11)17-8-13-14-9-18-15-13/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one?
4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one has a molecular weight of 246.27 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-one is sourced from PubChem (CID 28782356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).