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

C28H22Br2ClN3O5 — CID 126275364

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

2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 126275364) has the molecular formula C28H22Br2ClN3O5 and a molecular weight of 675.76 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
• PubChem CID: 126275364
• Molecular Formula: C28H22Br2ClN3O5
• Molecular Weight: 675.76 g/mol
• Exact Mass: 672.96
• IUPAC Name: 2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(Br)cc(/C=C3/C(=O)NC(=O)N(c4cccc(Cl)c4C)C3=O)cc2Br)c(C)c1
• InChI: InChI=1S/C28H22Br2ClN3O5/c1-14-7-8-22(15(2)9-14)32-24(35)13-39-25-19(29)11-17(12-20(25)30)10-18-26(36)33-28(38)34(27(18)37)23-6-4-5-21(31)16(23)3/h4-12H,13H2,1-3H3,(H,32,35)(H,33,36,38)/b18-10-
• InChIKey: GWHDOYMLHIASGF-ZDLGFXPLSA-N
• XLogP: 6.47
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.76
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (CID 126275364) is 2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(Br)cc(/C=C3/C(=O)NC(=O)N(c4cccc(Cl)c4C)C3=O)cc2Br)c(C)c1.

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

The InChIKey is GWHDOYMLHIASGF-ZDLGFXPLSA-N. The full InChI is InChI=1S/C28H22Br2ClN3O5/c1-14-7-8-22(15(2)9-14)32-24(35)13-39-25-19(29)11-17(12-20(25)30)10-18-26(36)33-28(38)34(27(18)37)23-6-4-5-21(31)16(23)3/h4-12H,13H2,1-3H3,(H,32,35)(H,33,36,38)/b18-10-.

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

2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 675.76 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126275364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).