2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide

C28H24BrN3O7 — CID 126383538

About 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide

2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 126383538) has the molecular formula C28H24BrN3O7 and a molecular weight of 594.42 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126383538
• Molecular Formula: C28H24BrN3O7
• Molecular Weight: 594.42 g/mol
• Exact Mass: 593.08
• IUPAC Name: 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C28H24BrN3O7/c1-3-38-24-15-17(8-13-23(24)39-16-25(33)30-21-6-4-5-7-22(21)37-2)14-20-26(34)31-28(36)32(27(20)35)19-11-9-18(29)10-12-19/h4-15H,3,16H2,1-2H3,(H,30,33)(H,31,34,36)/b20-14+
• InChIKey: SURGGJGUMBDEKY-XSFVSMFZSA-N
• XLogP: 4.54
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.42
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide (CID 126383538) is 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1OC.

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

The InChIKey is SURGGJGUMBDEKY-XSFVSMFZSA-N. The full InChI is InChI=1S/C28H24BrN3O7/c1-3-38-24-15-17(8-13-23(24)39-16-25(33)30-21-6-4-5-7-22(21)37-2)14-20-26(34)31-28(36)32(27(20)35)19-11-9-18(29)10-12-19/h4-15H,3,16H2,1-2H3,(H,30,33)(H,31,34,36)/b20-14+.

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

2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 594.42 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126383538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).