(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile

C21H14Cl2N2O3 — CID 19112088

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

(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 19112088) has the molecular formula C21H14Cl2N2O3 and a molecular weight of 413.26 g/mol. Its IUPAC name is (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
• PubChem CID: 19112088
• Molecular Formula: C21H14Cl2N2O3
• Molecular Weight: 413.26 g/mol
• Exact Mass: 412.04
• IUPAC Name: (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
• SMILES: C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O
• InChI: InChI=1S/C21H14Cl2N2O3/c1-3-8-25-20(26)15(12(2)16(11-24)21(25)27)10-14-5-7-19(28-14)13-4-6-17(22)18(23)9-13/h3-7,9-10H,1,8H2,2H3/b15-10+
• InChIKey: WMGUCGFNRAYIBL-XNTDXEJSSA-N
• XLogP: 5.03
• TPSA: 74.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.26
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile (CID 19112088) is (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile.

What is the SMILES notation for (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile?

The canonical SMILES for (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O.

What is the InChIKey of (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile?

The InChIKey is WMGUCGFNRAYIBL-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3/c1-3-8-25-20(26)15(12(2)16(11-24)21(25)27)10-14-5-7-19(28-14)13-4-6-17(22)18(23)9-13/h3-7,9-10H,1,8H2,2H3/b15-10+.

What are the key properties of (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile?

(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 413.26 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 19112088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).