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

C28H22BrCl2N3O6 — CID 126276032

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

2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126276032) has the molecular formula C28H22BrCl2N3O6 and a molecular weight of 647.31 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 126276032
• Molecular Formula: C28H22BrCl2N3O6
• Molecular Weight: 647.31 g/mol
• Exact Mass: 645.01
• IUPAC Name: 2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C28H22BrCl2N3O6/c1-3-39-23-11-16(9-20-26(36)33-28(38)34(27(20)37)19-6-4-5-17(30)12-19)10-21(29)25(23)40-14-24(35)32-18-8-7-15(2)22(31)13-18/h4-13H,3,14H2,1-2H3,(H,32,35)(H,33,36,38)/b20-9+
• InChIKey: AJIPUPXNRSTSKG-AWQFTUOYSA-N
• XLogP: 6.15
• 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	647.31
LogP ≤ 5	6.15
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-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide (CID 126276032) is 2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1.

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

The InChIKey is AJIPUPXNRSTSKG-AWQFTUOYSA-N. The full InChI is InChI=1S/C28H22BrCl2N3O6/c1-3-39-23-11-16(9-20-26(36)33-28(38)34(27(20)37)19-6-4-5-17(30)12-19)10-21(29)25(23)40-14-24(35)32-18-8-7-15(2)22(31)13-18/h4-13H,3,14H2,1-2H3,(H,32,35)(H,33,36,38)/b20-9+.

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

2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 647.31 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126276032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).