(5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C25H24N2O4 — CID 19113112

IUPAC(5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCOc1ccc(/C=C2/C(=O)N(CCc3ccc(OC)cc3)C(=O)C(C#N)=C2C)cc1
InChIInChI=1S/C25H24N2O4/c1-4-31-21-11-7-19(8-12-21)15-22-17(2)23(16-26)25(29)27(24(22)28)14-13-18-5-9-20(30-3)10-6-18/h5-12,15H,4,13-14H2,1-3H3/b22-15+
InChIKeyICJSSCXTQHUWPW-PXLXIMEGSA-N
MW416.48 g/mol
LogP3.93
Rot. Bonds7

About (5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19113112) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19113112
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCOc1ccc(/C=C2/C(=O)N(CCc3ccc(OC)cc3)C(=O)C(C#N)=C2C)cc1
InChIInChI=1S/C25H24N2O4/c1-4-31-21-11-7-19(8-12-21)15-22-17(2)23(16-26)25(29)27(24(22)28)14-13-18-5-9-20(30-3)10-6-18/h5-12,15H,4,13-14H2,1-3H3/b22-15+
InChIKeyICJSSCXTQHUWPW-PXLXIMEGSA-N
XLogP3.93
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.93
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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Related Compounds

(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113096
(5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111967
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113131
(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112966
(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112830
(5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109927
(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110067
(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112545
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112981
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111995
(5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile
CID 19112661
2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate
CID 19113781

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19113112) is (5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCOc1ccc(/C=C2/C(=O)N(CCc3ccc(OC)cc3)C(=O)C(C#N)=C2C)cc1.
What is the InChIKey of (5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is ICJSSCXTQHUWPW-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-4-31-21-11-7-19(8-12-21)15-22-17(2)23(16-26)25(29)27(24(22)28)14-13-18-5-9-20(30-3)10-6-18/h5-12,15H,4,13-14H2,1-3H3/b22-15+.
What are the key properties of (5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 416.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19113112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).