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

C26H19BrClN3O6 — CID 126273575

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

2-[2-bromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide (PubChem CID 126273575) has the molecular formula C26H19BrClN3O6 and a molecular weight of 584.81 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126273575
• Molecular Formula: C26H19BrClN3O6
• Molecular Weight: 584.81 g/mol
• Exact Mass: 583.01
• IUPAC Name: 2-[2-bromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide
• SMILES: COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4Cl)c(Br)c3)C2=O)cc1
• InChI: InChI=1S/C26H19BrClN3O6/c1-36-17-9-7-16(8-10-17)31-25(34)18(24(33)30-26(31)35)12-15-6-11-22(19(27)13-15)37-14-23(32)29-21-5-3-2-4-20(21)28/h2-13H,14H2,1H3,(H,29,32)(H,30,33,35)/b18-12+
• InChIKey: UNVSPICIHCVQAU-LDADJPATSA-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-[2-bromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide (CID 126273575) is 2-[2-bromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide is COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4Cl)c(Br)c3)C2=O)cc1.

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

The InChIKey is UNVSPICIHCVQAU-LDADJPATSA-N. The full InChI is InChI=1S/C26H19BrClN3O6/c1-36-17-9-7-16(8-10-17)31-25(34)18(24(33)30-26(31)35)12-15-6-11-22(19(27)13-15)37-14-23(32)29-21-5-3-2-4-20(21)28/h2-13H,14H2,1H3,(H,29,32)(H,30,33,35)/b18-12+.

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

2-[2-bromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)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-[2-bromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126273575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).