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

C28H23BrClN3O7 — CID 126256626

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

2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide (PubChem CID 126256626) has the molecular formula C28H23BrClN3O7 and a molecular weight of 628.86 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126256626
• Molecular Formula: C28H23BrClN3O7
• Molecular Weight: 628.86 g/mol
• Exact Mass: 627.04
• IUPAC Name: 2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)Nc4ccccc4Cl)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C28H23BrClN3O7/c1-3-39-18-10-8-17(9-11-18)33-27(36)19(26(35)32-28(33)37)12-16-13-20(29)25(23(14-16)38-2)40-15-24(34)31-22-7-5-4-6-21(22)30/h4-14H,3,15H2,1-2H3,(H,31,34)(H,32,35,37)/b19-12+
• InChIKey: LYJVEUWTHAKNNX-XDHOZWIPSA-N
• XLogP: 5.19
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.86
LogP ≤ 5	5.19
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-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide (CID 126256626) is 2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)Nc4ccccc4Cl)c(OC)c3)C2=O)cc1.

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

The InChIKey is LYJVEUWTHAKNNX-XDHOZWIPSA-N. The full InChI is InChI=1S/C28H23BrClN3O7/c1-3-39-18-10-8-17(9-11-18)33-27(36)19(26(35)32-28(33)37)12-16-13-20(29)25(23(14-16)38-2)40-15-24(34)31-22-7-5-4-6-21(22)30/h4-14H,3,15H2,1-2H3,(H,31,34)(H,32,35,37)/b19-12+.

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

2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide has a molecular weight of 628.86 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126256626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).