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

C27H20Br3N3O5 — CID 126277840

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

2-[2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126277840) has the molecular formula C27H20Br3N3O5 and a molecular weight of 706.19 g/mol. Its IUPAC name is 2-[2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126277840
• Molecular Formula: C27H20Br3N3O5
• Molecular Weight: 706.19 g/mol
• Exact Mass: 702.90
• IUPAC Name: 2-[2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1C
• InChI: InChI=1S/C27H20Br3N3O5/c1-14-3-6-19(9-15(14)2)31-23(34)13-38-24-16(10-18(29)12-22(24)30)11-21-25(35)32-27(37)33(26(21)36)20-7-4-17(28)5-8-20/h3-12H,13H2,1-2H3,(H,31,34)(H,32,35,37)/b21-11+
• InChIKey: VXMFIFRZAFOCRB-SRZZPIQSSA-N
• XLogP: 6.27
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.19
LogP ≤ 5	6.27
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-[2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 126277840) is 2-[2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1C.

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

The InChIKey is VXMFIFRZAFOCRB-SRZZPIQSSA-N. The full InChI is InChI=1S/C27H20Br3N3O5/c1-14-3-6-19(9-15(14)2)31-23(34)13-38-24-16(10-18(29)12-22(24)30)11-21-25(35)32-27(37)33(26(21)36)20-7-4-17(28)5-8-20/h3-12H,13H2,1-2H3,(H,31,34)(H,32,35,37)/b21-11+.

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

2-[2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 706.19 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126277840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).