2-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide

C26H19BrClN3O6 — CID 126389260

About 2-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide

2-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 126389260) has the molecular formula C26H19BrClN3O6 and a molecular weight of 584.81 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126389260
• Molecular Formula: C26H19BrClN3O6
• Molecular Weight: 584.81 g/mol
• Exact Mass: 583.01
• IUPAC Name: 2-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)COc2ccc(Br)cc2/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
• InChI: InChI=1S/C26H19BrClN3O6/c1-36-20-9-5-18(6-10-20)29-23(32)14-37-22-11-2-16(27)12-15(22)13-21-24(33)30-26(35)31(25(21)34)19-7-3-17(28)4-8-19/h2-13H,14H2,1H3,(H,29,32)(H,30,33,35)/b21-13-
• InChIKey: FKHINMVHBJAVKE-BKUYFWCQSA-N
• XLogP: 4.80
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.81
LogP ≤ 5	4.80
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-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (CID 126389260) is 2-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2ccc(Br)cc2/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1.

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

The InChIKey is FKHINMVHBJAVKE-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H19BrClN3O6/c1-36-20-9-5-18(6-10-20)29-23(32)14-37-22-11-2-16(27)12-15(22)13-21-24(33)30-26(35)31(25(21)34)19-7-3-17(28)4-8-19/h2-13H,14H2,1H3,(H,29,32)(H,30,33,35)/b21-13-.

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

2-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 584.81 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126389260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).