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

C14H14N2O4 — CID 106473823

IUPAC3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESCOc1ccc(-c2noc(C3COCCC3=O)n2)cc1
InChIInChI=1S/C14H14N2O4/c1-18-10-4-2-9(3-5-10)13-15-14(20-16-13)11-8-19-7-6-12(11)17/h2-5,11H,6-8H2,1H3
InChIKeyRCOVCEZGAJPKBI-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.82
Rot. Bonds3

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

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one (PubChem CID 106473823) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
PubChem CID106473823
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESCOc1ccc(-c2noc(C3COCCC3=O)n2)cc1
InChIInChI=1S/C14H14N2O4/c1-18-10-4-2-9(3-5-10)13-15-14(20-16-13)11-8-19-7-6-12(11)17/h2-5,11H,6-8H2,1H3
InChIKeyRCOVCEZGAJPKBI-UHFFFAOYSA-N
XLogP1.82
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473824
3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 107504613
3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 107915760
3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473822
3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473984
3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 136696552
3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473998
3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473918
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103552019
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63345681
2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 106849924
2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63344321

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one (CID 106473823) is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one is COc1ccc(-c2noc(C3COCCC3=O)n2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The InChIKey is RCOVCEZGAJPKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-18-10-4-2-9(3-5-10)13-15-14(20-16-13)11-8-19-7-6-12(11)17/h2-5,11H,6-8H2,1H3.
What are the key properties of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one has a molecular weight of 274.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one is sourced from PubChem (CID 106473823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).