2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate

C24H20Cl2N2O6 — CID 19113769

About 2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate

2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate (PubChem CID 19113769) has the molecular formula C24H20Cl2N2O6 and a molecular weight of 503.34 g/mol. Its IUPAC name is 2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
• PubChem CID: 19113769
• Molecular Formula: C24H20Cl2N2O6
• Molecular Weight: 503.34 g/mol
• Exact Mass: 502.07
• IUPAC Name: 2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
• SMILES: CC(=O)OCCOCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O
• InChI: InChI=1S/C24H20Cl2N2O6/c1-14-18(12-17-4-6-22(34-17)16-3-5-20(25)21(26)11-16)23(30)28(24(31)19(14)13-27)7-8-32-9-10-33-15(2)29/h3-6,11-12H,7-10H2,1-2H3/b18-12+
• InChIKey: APOBGQKIHPZFBB-LDADJPATSA-N
• XLogP: 4.43
• TPSA: 109.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.34
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate?

The IUPAC name of 2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate (CID 19113769) is 2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate.

What is the SMILES notation for 2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate?

The canonical SMILES for 2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate is CC(=O)OCCOCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O.

What is the InChIKey of 2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate?

The InChIKey is APOBGQKIHPZFBB-LDADJPATSA-N. The full InChI is InChI=1S/C24H20Cl2N2O6/c1-14-18(12-17-4-6-22(34-17)16-3-5-20(25)21(26)11-16)23(30)28(24(31)19(14)13-27)7-8-32-9-10-33-15(2)29/h3-6,11-12H,7-10H2,1-2H3/b18-12+.

What are the key properties of 2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate?

2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate has a molecular weight of 503.34 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate is sourced from PubChem (CID 19113769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).