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

C28H24BrN3O6 — CID 126274856

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

2-[4-bromo-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126274856) has the molecular formula C28H24BrN3O6 and a molecular weight of 578.42 g/mol. Its IUPAC name is 2-[4-bromo-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126274856
• Molecular Formula: C28H24BrN3O6
• Molecular Weight: 578.42 g/mol
• Exact Mass: 577.08
• IUPAC Name: 2-[4-bromo-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OCC(=O)Nc3ccccc3C)C2=O)cc1
• InChI: InChI=1S/C28H24BrN3O6/c1-3-37-21-11-9-20(10-12-21)32-27(35)22(26(34)31-28(32)36)15-18-14-19(29)8-13-24(18)38-16-25(33)30-23-7-5-4-6-17(23)2/h4-15H,3,16H2,1-2H3,(H,30,33)(H,31,34,36)/b22-15+
• InChIKey: XOUJQYDKEPCYCH-PXLXIMEGSA-N
• XLogP: 4.84
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.42
LogP ≤ 5	4.84
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 2-[4-bromo-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126274856) is 2-[4-bromo-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OCC(=O)Nc3ccccc3C)C2=O)cc1.

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

The InChIKey is XOUJQYDKEPCYCH-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H24BrN3O6/c1-3-37-21-11-9-20(10-12-21)32-27(35)22(26(34)31-28(32)36)15-18-14-19(29)8-13-24(18)38-16-25(33)30-23-7-5-4-6-17(23)2/h4-15H,3,16H2,1-2H3,(H,30,33)(H,31,34,36)/b22-15+.

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

2-[4-bromo-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 578.42 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126274856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).