dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate

C34H24N2O7 — CID 50886156

About dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate

dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate (PubChem CID 50886156) has the molecular formula C34H24N2O7 and a molecular weight of 572.57 g/mol. Its IUPAC name is dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate
• PubChem CID: 50886156
• Molecular Formula: C34H24N2O7
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.16
• IUPAC Name: dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate
• SMILES: CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2cc(C(=O)OCc3ccccc3)cc(C(=O)OCc3ccccc3)c2)o1
• InChI: InChI=1S/C34H24N2O7/c1-21-28(31(37)36-32(38)29(21)18-35)17-27-12-13-30(43-27)24-14-25(33(39)41-19-22-8-4-2-5-9-22)16-26(15-24)34(40)42-20-23-10-6-3-7-11-23/h2-17H,19-20H2,1H3,(H,36,37,38)/b28-17-
• InChIKey: FOWBYRSWENGAOR-QRQIAZFYSA-N
• XLogP: 5.54
• TPSA: 135.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate?

The IUPAC name of dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate (CID 50886156) is dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate is CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2cc(C(=O)OCc3ccccc3)cc(C(=O)OCc3ccccc3)c2)o1.

What is the InChIKey of dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate?

The InChIKey is FOWBYRSWENGAOR-QRQIAZFYSA-N. The full InChI is InChI=1S/C34H24N2O7/c1-21-28(31(37)36-32(38)29(21)18-35)17-27-12-13-30(43-27)24-14-25(33(39)41-19-22-8-4-2-5-9-22)16-26(15-24)34(40)42-20-23-10-6-3-7-11-23/h2-17H,19-20H2,1H3,(H,36,37,38)/b28-17-.

What are the key properties of dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate?

dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 572.57 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 50886156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).