3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one

C15H16N2O5 — CID 91569165

IUPAC3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(C=Cc2noc(=O)n2CC2CO2)cc1OC
InChIInChI=1S/C15H16N2O5/c1-19-12-5-3-10(7-13(12)20-2)4-6-14-16-22-15(18)17(14)8-11-9-21-11/h3-7,11H,8-9H2,1-2H3
InChIKeyCDHHGCFOBNAEEJ-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.42
Rot. Bonds6

About 3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one

3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one (PubChem CID 91569165) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one
PubChem CID91569165
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(C=Cc2noc(=O)n2CC2CO2)cc1OC
InChIInChI=1S/C15H16N2O5/c1-19-12-5-3-10(7-13(12)20-2)4-6-14-16-22-15(18)17(14)8-11-9-21-11/h3-7,11H,8-9H2,1-2H3
InChIKeyCDHHGCFOBNAEEJ-UHFFFAOYSA-N
XLogP1.42
TPSA79.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one
CID 71842821
CID 102068140
CID 102068140
2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
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(E)-4-(3,4-dimethoxyphenyl)but-3-enal
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3-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenyl]cyclobutan-1-ol
CID 89099987
1-bromo-2-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dimethylbenzene
CID 141307971
[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-trimethylstannane
CID 10806085
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
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1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(E)-3-[4-methoxy-3-(oxetan-3-yloxy)phenyl]prop-2-en-1-amine
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1,2-dimethoxy-4-(2-methylprop-1-enyl)benzene
CID 15353455

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one (CID 91569165) is 3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one is COc1ccc(C=Cc2noc(=O)n2CC2CO2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one?
The InChIKey is CDHHGCFOBNAEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-19-12-5-3-10(7-13(12)20-2)4-6-14-16-22-15(18)17(14)8-11-9-21-11/h3-7,11H,8-9H2,1-2H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one?
3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one has a molecular weight of 304.30 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 91569165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).