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

C29H25Br2N3O6 — CID 126274842

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

2-[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 126274842) has the molecular formula C29H25Br2N3O6 and a molecular weight of 671.34 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide
• PubChem CID: 126274842
• Molecular Formula: C29H25Br2N3O6
• Molecular Weight: 671.34 g/mol
• Exact Mass: 669.01
• IUPAC Name: 2-[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C29H25Br2N3O6/c1-4-39-24-14-18(12-21-27(36)33-29(38)34(28(21)37)20-9-7-19(30)8-10-20)13-22(31)26(24)40-15-25(35)32-23-11-16(2)5-6-17(23)3/h5-14H,4,15H2,1-3H3,(H,32,35)(H,33,36,38)/b21-12+
• InChIKey: XKNVVYPGKDBHEO-CIAFOILYSA-N
• XLogP: 5.91
• 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	671.34
LogP ≤ 5	5.91
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-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide (CID 126274842) is 2-[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C.

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

The InChIKey is XKNVVYPGKDBHEO-CIAFOILYSA-N. The full InChI is InChI=1S/C29H25Br2N3O6/c1-4-39-24-14-18(12-21-27(36)33-29(38)34(28(21)37)20-9-7-19(30)8-10-20)13-22(31)26(24)40-15-25(35)32-23-11-16(2)5-6-17(23)3/h5-14H,4,15H2,1-3H3,(H,32,35)(H,33,36,38)/b21-12+.

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

2-[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 671.34 g/mol, XLogP of 5.91, 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-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126274842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).