(5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile

C23H20N2O4 — CID 50884869

IUPAC(5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
SMILESCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3cccc(C(C)=O)c3)o2)C1=O
InChIInChI=1S/C23H20N2O4/c1-4-10-25-22(27)19(14(2)20(13-24)23(25)28)12-18-8-9-21(29-18)17-7-5-6-16(11-17)15(3)26/h5-9,11-12H,4,10H2,1-3H3/b19-12+
InChIKeyCUPAQDRQNQSNDF-XDHOZWIPSA-N
MW388.42 g/mol
LogP4.15
Rot. Bonds5

About (5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile

(5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile (PubChem CID 50884869) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is (5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
PubChem CID50884869
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name(5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
SMILESCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3cccc(C(C)=O)c3)o2)C1=O
InChIInChI=1S/C23H20N2O4/c1-4-10-25-22(27)19(14(2)20(13-24)23(25)28)12-18-8-9-21(29-18)17-7-5-6-16(11-17)15(3)26/h5-9,11-12H,4,10H2,1-3H3/b19-12+
InChIKeyCUPAQDRQNQSNDF-XDHOZWIPSA-N
XLogP4.15
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.15
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-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 6017086
3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid
CID 3291567
ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50886842
3-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoic acid
CID 50886628
methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 50883817
(5Z)-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-propylpyridine-3-carbonitrile
CID 50885531
(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 50885519
diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 50886622
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 19109743
prop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50883852
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110032
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109601

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile (CID 50884869) is (5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile is CCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3cccc(C(C)=O)c3)o2)C1=O.
What is the InChIKey of (5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile?
The InChIKey is CUPAQDRQNQSNDF-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-4-10-25-22(27)19(14(2)20(13-24)23(25)28)12-18-8-9-21(29-18)17-7-5-6-16(11-17)15(3)26/h5-9,11-12H,4,10H2,1-3H3/b19-12+.
What are the key properties of (5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile?
(5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile has a molecular weight of 388.42 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 50884869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).