(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile

C24H22N2O4 — CID 19112659

IUPAC(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1ccc(/C=C2/C(=O)N(Cc3ccc(C)cc3)C(=O)C(C#N)=C2C)c(OC)c1
InChIInChI=1S/C24H22N2O4/c1-15-5-7-17(8-6-15)14-26-23(27)20(16(2)21(13-25)24(26)28)11-18-9-10-19(29-3)12-22(18)30-4/h5-12H,14H2,1-4H3/b20-11+
InChIKeyQZZHWVYJGYXHIM-RGVLZGJSSA-N
MW402.45 g/mol
LogP3.80
Rot. Bonds5

About (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112659) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
PubChem CID19112659
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1ccc(/C=C2/C(=O)N(Cc3ccc(C)cc3)C(=O)C(C#N)=C2C)c(OC)c1
InChIInChI=1S/C24H22N2O4/c1-15-5-7-17(8-6-15)14-26-23(27)20(16(2)21(13-25)24(26)28)11-18-9-10-19(29-3)12-22(18)30-4/h5-12H,14H2,1-4H3/b20-11+
InChIKeyQZZHWVYJGYXHIM-RGVLZGJSSA-N
XLogP3.80
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile (CID 19112659) is (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile is COc1ccc(/C=C2/C(=O)N(Cc3ccc(C)cc3)C(=O)C(C#N)=C2C)c(OC)c1.
What is the InChIKey of (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is QZZHWVYJGYXHIM-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-15-5-7-17(8-6-15)14-26-23(27)20(16(2)21(13-25)24(26)28)11-18-9-10-19(29-3)12-22(18)30-4/h5-12H,14H2,1-4H3/b20-11+.
What are the key properties of (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 402.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).