2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide

C28H22ClFIN3O6 — CID 126369855

About 2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide

2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126369855) has the molecular formula C28H22ClFIN3O6 and a molecular weight of 677.85 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126369855
• Molecular Formula: C28H22ClFIN3O6
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.02
• IUPAC Name: 2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H22ClFIN3O6/c1-3-39-23-12-16(11-21(31)25(23)40-14-24(35)32-19-8-6-18(30)7-9-19)10-20-26(36)33-28(38)34(27(20)37)22-13-17(29)5-4-15(22)2/h4-13H,3,14H2,1-2H3,(H,32,35)(H,33,36,38)/b20-10+
• InChIKey: SRZAEAVAEPTKGS-KEBDBYFISA-N
• XLogP: 5.47
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide (CID 126369855) is 2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is SRZAEAVAEPTKGS-KEBDBYFISA-N. The full InChI is InChI=1S/C28H22ClFIN3O6/c1-3-39-23-12-16(11-21(31)25(23)40-14-24(35)32-19-8-6-18(30)7-9-19)10-20-26(36)33-28(38)34(27(20)37)22-13-17(29)5-4-15(22)2/h4-13H,3,14H2,1-2H3,(H,32,35)(H,33,36,38)/b20-10+.

What are the key properties of 2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?

2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 677.85 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126369855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).