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

C28H23BrClN3O6 — CID 126056600

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

2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 126056600) has the molecular formula C28H23BrClN3O6 and a molecular weight of 612.86 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126056600
• Molecular Formula: C28H23BrClN3O6
• Molecular Weight: 612.86 g/mol
• Exact Mass: 611.05
• IUPAC Name: 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C28H23BrClN3O6/c1-3-38-23-13-17(12-21(29)25(23)39-15-24(34)31-19-7-5-4-6-8-19)11-20-26(35)32-28(37)33(27(20)36)22-14-18(30)10-9-16(22)2/h4-14H,3,15H2,1-2H3,(H,31,34)(H,32,35,37)/b20-11+
• InChIKey: ZZRAAYZMSOANND-RGVLZGJSSA-N
• XLogP: 5.49
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.86
LogP ≤ 5	5.49
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-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide (CID 126056600) is 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1.

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

The InChIKey is ZZRAAYZMSOANND-RGVLZGJSSA-N. The full InChI is InChI=1S/C28H23BrClN3O6/c1-3-38-23-13-17(12-21(29)25(23)39-15-24(34)31-19-7-5-4-6-8-19)11-20-26(35)32-28(37)33(27(20)36)22-14-18(30)10-9-16(22)2/h4-14H,3,15H2,1-2H3,(H,31,34)(H,32,35,37)/b20-11+.

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

2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 612.86 g/mol, XLogP of 5.49, 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-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126056600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).