benzyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate

C26H17BrN2O5 — CID 50884251

About benzyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate

benzyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (PubChem CID 50884251) has the molecular formula C26H17BrN2O5 and a molecular weight of 517.34 g/mol. Its IUPAC name is benzyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: benzyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
• PubChem CID: 50884251
• Molecular Formula: C26H17BrN2O5
• Molecular Weight: 517.34 g/mol
• Exact Mass: 516.03
• IUPAC Name: benzyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
• SMILES: CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)OCc2ccccc2)o1
• InChI: InChI=1S/C26H17BrN2O5/c1-15-20(24(30)29-25(31)22(15)13-28)12-18-8-10-23(34-18)19-9-7-17(27)11-21(19)26(32)33-14-16-5-3-2-4-6-16/h2-12H,14H2,1H3,(H,29,30,31)/b20-12-
• InChIKey: CUZDFELDBBQFBV-NDENLUEZSA-N
• XLogP: 4.95
• TPSA: 109.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.34
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
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 benzyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?

The IUPAC name of benzyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (CID 50884251) is benzyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.

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

The canonical SMILES for benzyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)OCc2ccccc2)o1.

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

The InChIKey is CUZDFELDBBQFBV-NDENLUEZSA-N. The full InChI is InChI=1S/C26H17BrN2O5/c1-15-20(24(30)29-25(31)22(15)13-28)12-18-8-10-23(34-18)19-9-7-17(27)11-21(19)26(32)33-14-16-5-3-2-4-6-16/h2-12H,14H2,1H3,(H,29,30,31)/b20-12-.

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

benzyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 517.34 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50884251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).