3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one

C23H22N2O2 — CID 67648386

IUPAC3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one
SMILESC=CCCOc1nc(=Cc2ccccc2)c(=O)n(C)c1=Cc1ccccc1
InChIInChI=1S/C23H22N2O2/c1-3-4-15-27-22-21(17-19-13-9-6-10-14-19)25(2)23(26)20(24-22)16-18-11-7-5-8-12-18/h3,5-14,16-17H,1,4,15H2,2H3
InChIKeyJIHDVTRNYNCPON-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.39
Rot. Bonds6

About 3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one

3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one (PubChem CID 67648386) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one
PubChem CID67648386
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one
SMILESC=CCCOc1nc(=Cc2ccccc2)c(=O)n(C)c1=Cc1ccccc1
InChIInChI=1S/C23H22N2O2/c1-3-4-15-27-22-21(17-19-13-9-6-10-14-19)25(2)23(26)20(24-22)16-18-11-7-5-8-12-18/h3,5-14,16-17H,1,4,15H2,2H3
InChIKeyJIHDVTRNYNCPON-UHFFFAOYSA-N
XLogP2.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one?
The IUPAC name of 3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one (CID 67648386) is 3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one.
What is the SMILES notation for 3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one?
The canonical SMILES for 3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one is C=CCCOc1nc(=Cc2ccccc2)c(=O)n(C)c1=Cc1ccccc1.
What is the InChIKey of 3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one?
The InChIKey is JIHDVTRNYNCPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-3-4-15-27-22-21(17-19-13-9-6-10-14-19)25(2)23(26)20(24-22)16-18-11-7-5-8-12-18/h3,5-14,16-17H,1,4,15H2,2H3.
What are the key properties of 3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one?
3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one has a molecular weight of 358.44 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one is sourced from PubChem (CID 67648386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).