ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate

C23H20N2O5 — CID 50886842

About ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate

ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (PubChem CID 50886842) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
• PubChem CID: 50886842
• Molecular Formula: C23H20N2O5
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.14
• IUPAC Name: ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-c2ccc(/C=C3/C(=O)N(CC)C(=O)C(C#N)=C3C)o2)c1
• InChI: InChI=1S/C23H20N2O5/c1-4-25-21(26)18(14(3)19(13-24)22(25)27)12-17-9-10-20(30-17)15-7-6-8-16(11-15)23(28)29-5-2/h6-12H,4-5H2,1-3H3/b18-12+
• InChIKey: PEXGGCHREZGTAM-LDADJPATSA-N
• XLogP: 3.74
• TPSA: 100.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.42
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (CID 50886842) is ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(/C=C3/C(=O)N(CC)C(=O)C(C#N)=C3C)o2)c1.

What is the InChIKey of ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?

The InChIKey is PEXGGCHREZGTAM-LDADJPATSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-4-25-21(26)18(14(3)19(13-24)22(25)27)12-17-9-10-20(30-17)15-7-6-8-16(11-15)23(28)29-5-2/h6-12H,4-5H2,1-3H3/b18-12+.

What are the key properties of ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?

ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 404.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50886842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).