2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide

C26H18BrCl2N3O5 — CID 126257438

About 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide

2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126257438) has the molecular formula C26H18BrCl2N3O5 and a molecular weight of 603.26 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 126257438
• Molecular Formula: C26H18BrCl2N3O5
• Molecular Weight: 603.26 g/mol
• Exact Mass: 600.98
• IUPAC Name: 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2Cl)cc1Cl
• InChI: InChI=1S/C26H18BrCl2N3O5/c1-14-2-6-17(12-20(14)28)30-23(33)13-37-22-9-3-15(11-21(22)29)10-19-24(34)31-26(36)32(25(19)35)18-7-4-16(27)5-8-18/h2-12H,13H2,1H3,(H,30,33)(H,31,34,36)/b19-10+
• InChIKey: PBXAIZBPDVAYJE-VXLYETTFSA-N
• XLogP: 5.75
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.26
LogP ≤ 5	5.75
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-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide (CID 126257438) is 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2Cl)cc1Cl.

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

The InChIKey is PBXAIZBPDVAYJE-VXLYETTFSA-N. The full InChI is InChI=1S/C26H18BrCl2N3O5/c1-14-2-6-17(12-20(14)28)30-23(33)13-37-22-9-3-15(11-21(22)29)10-19-24(34)31-26(36)32(25(19)35)18-7-4-16(27)5-8-18/h2-12H,13H2,1H3,(H,30,33)(H,31,34,36)/b19-10+.

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

2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 603.26 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126257438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).