(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

C20H15ClN2O3 — CID 19109601

IUPAC(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O
InChIInChI=1S/C20H15ClN2O3/c1-3-23-19(24)16(12(2)17(11-22)20(23)25)10-15-8-9-18(26-15)13-4-6-14(21)7-5-13/h4-10H,3H2,1-2H3/b16-10+
InChIKeyYDZWWGVNZNCKSP-MHWRWJLKSA-N
MW366.80 g/mol
LogP4.21
Rot. Bonds3

About (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19109601) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19109601
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O
InChIInChI=1S/C20H15ClN2O3/c1-3-23-19(24)16(12(2)17(11-22)20(23)25)10-15-8-9-18(26-15)13-4-6-14(21)7-5-13/h4-10H,3H2,1-2H3/b16-10+
InChIKeyYDZWWGVNZNCKSP-MHWRWJLKSA-N
XLogP4.21
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50887495
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 6017086
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110032
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3390375
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112088
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
CID 19112657
(5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 50888802
(5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50887469
(5E)-5-[[5-(4-chloro-3-methylphenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 143035032
(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 50883828
ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50886842
(5E)-1-[(2-chlorophenyl)methyl]-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113361

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19109601) is (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O.
What is the InChIKey of (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is YDZWWGVNZNCKSP-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c1-3-23-19(24)16(12(2)17(11-22)20(23)25)10-15-8-9-18(26-15)13-4-6-14(21)7-5-13/h4-10H,3H2,1-2H3/b16-10+.
What are the key properties of (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 366.80 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19109601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).