3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one

C27H24N2O2 — CID 67647870

IUPAC3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one
SMILESCCc1ccccc1Oc1nc(=Cc2ccccc2)c(=O)n(C)c1=Cc1ccccc1
InChIInChI=1S/C27H24N2O2/c1-3-22-16-10-11-17-25(22)31-26-24(19-21-14-8-5-9-15-21)29(2)27(30)23(28-26)18-20-12-6-4-7-13-20/h4-19H,3H2,1-2H3
InChIKeyJTVBRRZDIYNONI-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.79
Rot. Bonds5

About 3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one

3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one (PubChem CID 67647870) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one
PubChem CID67647870
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one
SMILESCCc1ccccc1Oc1nc(=Cc2ccccc2)c(=O)n(C)c1=Cc1ccccc1
InChIInChI=1S/C27H24N2O2/c1-3-22-16-10-11-17-25(22)31-26-24(19-21-14-8-5-9-15-21)29(2)27(30)23(28-26)18-20-12-6-4-7-13-20/h4-19H,3H2,1-2H3
InChIKeyJTVBRRZDIYNONI-UHFFFAOYSA-N
XLogP3.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one?
The IUPAC name of 3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one (CID 67647870) is 3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one.
What is the SMILES notation for 3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one?
The canonical SMILES for 3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one is CCc1ccccc1Oc1nc(=Cc2ccccc2)c(=O)n(C)c1=Cc1ccccc1.
What is the InChIKey of 3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one?
The InChIKey is JTVBRRZDIYNONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-3-22-16-10-11-17-25(22)31-26-24(19-21-14-8-5-9-15-21)29(2)27(30)23(28-26)18-20-12-6-4-7-13-20/h4-19H,3H2,1-2H3.
What are the key properties of 3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one?
3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one has a molecular weight of 408.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibenzylidene-5-(2-ethylphenoxy)-1-methylpyrazin-2-one is sourced from PubChem (CID 67647870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).