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

C24H16ClN3O3 — CID 19111432

IUPAC(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(Cc2cccnc2)C(=O)/C1=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C24H16ClN3O3/c1-15-19(11-17-8-9-22(31-17)18-6-2-3-7-21(18)25)23(29)28(24(30)20(15)12-26)14-16-5-4-10-27-13-16/h2-11,13H,14H2,1H3/b19-11+
InChIKeyXMIMIUAJJDBLJL-YBFXNURJSA-N
MW429.86 g/mol
LogP4.79
Rot. Bonds4

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

(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19111432) has the molecular formula C24H16ClN3O3 and a molecular weight of 429.86 g/mol. Its IUPAC name is (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
PubChem CID19111432
Molecular FormulaC24H16ClN3O3
Molecular Weight429.86 g/mol
Exact Mass429.09
IUPAC Name(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(Cc2cccnc2)C(=O)/C1=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C24H16ClN3O3/c1-15-19(11-17-8-9-22(31-17)18-6-2-3-7-21(18)25)23(29)28(24(30)20(15)12-26)14-16-5-4-10-27-13-16/h2-11,13H,14H2,1H3/b19-11+
InChIKeyXMIMIUAJJDBLJL-YBFXNURJSA-N
XLogP4.79
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.79
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-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113211
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 19109743
3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
CID 19113634
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113222
(5E)-1-benzyl-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50887469
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3677630
(5E)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 50886035
(5E)-1-[(2-chlorophenyl)methyl]-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113361
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113076
(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)-4-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111948
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
CID 19112657

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (CID 19111432) is (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(Cc2cccnc2)C(=O)/C1=C/c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The InChIKey is XMIMIUAJJDBLJL-YBFXNURJSA-N. The full InChI is InChI=1S/C24H16ClN3O3/c1-15-19(11-17-8-9-22(31-17)18-6-2-3-7-21(18)25)23(29)28(24(30)20(15)12-26)14-16-5-4-10-27-13-16/h2-11,13H,14H2,1H3/b19-11+.
What are the key properties of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 429.86 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).