(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile

C21H17ClN2O3 — CID 19110304

IUPAC(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C(C)C)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C21H17ClN2O3/c1-12(2)24-20(25)17(13(3)18(11-23)21(24)26)10-16-7-8-19(27-16)14-5-4-6-15(22)9-14/h4-10,12H,1-3H3/b17-10+
InChIKeyMSICPJGLTNFWCO-LICLKQGHSA-N
MW380.83 g/mol
LogP4.60
Rot. Bonds3

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

(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile (PubChem CID 19110304) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
PubChem CID19110304
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C(C)C)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C21H17ClN2O3/c1-12(2)24-20(25)17(13(3)18(11-23)21(24)26)10-16-7-8-19(27-16)14-5-4-6-15(22)9-14/h4-10,12H,1-3H3/b17-10+
InChIKeyMSICPJGLTNFWCO-LICLKQGHSA-N
XLogP4.60
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.60
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-(3-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112364
(5E)-5-[[5-(4-chloro-3-methylphenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 143035032
3-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoic acid
CID 50886628
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109601
(5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 50884869
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1237577
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 50885414
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112088
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3677630
3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid
CID 3291567
(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 50883828
methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 50883817

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile (CID 19110304) is (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C(C)C)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2)o1.
What is the InChIKey of (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is MSICPJGLTNFWCO-LICLKQGHSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c1-12(2)24-20(25)17(13(3)18(11-23)21(24)26)10-16-7-8-19(27-16)14-5-4-6-15(22)9-14/h4-10,12H,1-3H3/b17-10+.
What are the key properties of (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile?
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 380.83 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 19110304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).