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

C28H23Br2N3O6 — CID 126260892

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

2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126260892) has the molecular formula C28H23Br2N3O6 and a molecular weight of 657.32 g/mol. Its IUPAC name is 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 126260892
• Molecular Formula: C28H23Br2N3O6
• Molecular Weight: 657.32 g/mol
• Exact Mass: 655.00
• IUPAC Name: 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OCC(=O)Nc3cccc(C)c3)C2=O)cc1
• InChI: InChI=1S/C28H23Br2N3O6/c1-3-38-21-9-7-20(8-10-21)33-27(36)22(26(35)32-28(33)37)13-17-12-18(29)14-23(30)25(17)39-15-24(34)31-19-6-4-5-16(2)11-19/h4-14H,3,15H2,1-2H3,(H,31,34)(H,32,35,37)/b22-13+
• InChIKey: FMPMEZHUMDMKQD-LPYMAVHISA-N
• XLogP: 5.60
• 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	657.32
LogP ≤ 5	5.60
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-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 126260892) is 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OCC(=O)Nc3cccc(C)c3)C2=O)cc1.

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

The InChIKey is FMPMEZHUMDMKQD-LPYMAVHISA-N. The full InChI is InChI=1S/C28H23Br2N3O6/c1-3-38-21-9-7-20(8-10-21)33-27(36)22(26(35)32-28(33)37)13-17-12-18(29)14-23(30)25(17)39-15-24(34)31-19-6-4-5-16(2)11-19/h4-14H,3,15H2,1-2H3,(H,31,34)(H,32,35,37)/b22-13+.

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

2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 657.32 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126260892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).