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

C28H23ClFN3O6 — CID 126259784

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

N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126259784) has the molecular formula C28H23ClFN3O6 and a molecular weight of 551.96 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126259784
• Molecular Formula: C28H23ClFN3O6
• Molecular Weight: 551.96 g/mol
• Exact Mass: 551.13
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C28H23ClFN3O6/c1-3-38-24-13-17(5-11-23(24)39-15-25(34)31-19-8-4-16(2)22(29)14-19)12-21-26(35)32-28(37)33(27(21)36)20-9-6-18(30)7-10-20/h4-14H,3,15H2,1-2H3,(H,31,34)(H,32,35,37)/b21-12+
• InChIKey: XKLHBMGXVYOPDA-CIAFOILYSA-N
• XLogP: 4.87
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.96
LogP ≤ 5	4.87
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126259784) is N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1.

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

The InChIKey is XKLHBMGXVYOPDA-CIAFOILYSA-N. The full InChI is InChI=1S/C28H23ClFN3O6/c1-3-38-24-13-17(5-11-23(24)39-15-25(34)31-19-8-4-16(2)22(29)14-19)12-21-26(35)32-28(37)33(27(21)36)20-9-6-18(30)7-10-20/h4-14H,3,15H2,1-2H3,(H,31,34)(H,32,35,37)/b21-12+.

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

N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 551.96 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126259784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).