(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

C23H22N2O5 — CID 19111557

IUPAC(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCOc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)C(C#N)=C2C)cc1OCC
InChIInChI=1S/C23H22N2O5/c1-4-28-20-9-8-16(12-21(20)29-5-2)11-18-15(3)19(13-24)23(27)25(22(18)26)14-17-7-6-10-30-17/h6-12H,4-5,14H2,1-3H3/b18-11+
InChIKeyWEZBTDORVZPPRP-WOJGMQOQSA-N
MW406.44 g/mol
LogP3.87
Rot. Bonds7

About (5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19111557) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19111557
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCOc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)C(C#N)=C2C)cc1OCC
InChIInChI=1S/C23H22N2O5/c1-4-28-20-9-8-16(12-21(20)29-5-2)11-18-15(3)19(13-24)23(27)25(22(18)26)14-17-7-6-10-30-17/h6-12H,4-5,14H2,1-3H3/b18-11+
InChIKeyWEZBTDORVZPPRP-WOJGMQOQSA-N
XLogP3.87
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19111557) is (5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCOc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)C(C#N)=C2C)cc1OCC.
What is the InChIKey of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is WEZBTDORVZPPRP-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-4-28-20-9-8-16(12-21(20)29-5-2)11-18-15(3)19(13-24)23(27)25(22(18)26)14-17-7-6-10-30-17/h6-12H,4-5,14H2,1-3H3/b18-11+.
What are the key properties of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 406.44 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19111557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).