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

C15H16N2O4 — CID 106473822

IUPAC3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESCCOc1cccc(-c2noc(C3COCCC3=O)n2)c1
InChIInChI=1S/C15H16N2O4/c1-2-20-11-5-3-4-10(8-11)14-16-15(21-17-14)12-9-19-7-6-13(12)18/h3-5,8,12H,2,6-7,9H2,1H3
InChIKeyLYXCXDOCRSAALB-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.21
Rot. Bonds4

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

3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one (PubChem CID 106473822) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one.

Molecular Properties

Compound Name3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
PubChem CID106473822
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESCCOc1cccc(-c2noc(C3COCCC3=O)n2)c1
InChIInChI=1S/C15H16N2O4/c1-2-20-11-5-3-4-10(8-11)14-16-15(21-17-14)12-9-19-7-6-13(12)18/h3-5,8,12H,2,6-7,9H2,1H3
InChIKeyLYXCXDOCRSAALB-UHFFFAOYSA-N
XLogP2.21
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473823
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-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473824
5-chloro-3-(3-ethoxyphenyl)-1,2,4-oxadiazole
CID 60984808
2-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclopentan-1-amine
CID 63348630
3-(3-ethoxyphenyl)-5-piperidin-3-yl-1,2,4-oxadiazole
CID 43519291
3-(3-ethoxyphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole
CID 43519282
3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473984
2-(3-ethoxyphenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106472247
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200941
3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 136696552

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The IUPAC name of 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one (CID 106473822) is 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one.
What is the SMILES notation for 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The canonical SMILES for 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one is CCOc1cccc(-c2noc(C3COCCC3=O)n2)c1.
What is the InChIKey of 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The InChIKey is LYXCXDOCRSAALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-2-20-11-5-3-4-10(8-11)14-16-15(21-17-14)12-9-19-7-6-13(12)18/h3-5,8,12H,2,6-7,9H2,1H3.
What are the key properties of 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one has a molecular weight of 288.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one is sourced from PubChem (CID 106473822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).