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

C26H19Cl2N3O5 — CID 126227936

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

2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126227936) has the molecular formula C26H19Cl2N3O5 and a molecular weight of 524.36 g/mol. Its IUPAC name is 2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126227936
• Molecular Formula: C26H19Cl2N3O5
• Molecular Weight: 524.36 g/mol
• Exact Mass: 523.07
• IUPAC Name: 2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C26H19Cl2N3O5/c1-15-20(28)6-4-7-21(15)31-25(34)19(24(33)30-26(31)35)13-16-5-2-3-8-22(16)36-14-23(32)29-18-11-9-17(27)10-12-18/h2-13H,14H2,1H3,(H,29,32)(H,30,33,35)/b19-13+
• InChIKey: AOCUWOUIFPZLJW-CPNJWEJPSA-N
• XLogP: 4.99
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.36
LogP ≤ 5	4.99
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-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 126227936) is 2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide is Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccc(Cl)cc2)C1=O.

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

The InChIKey is AOCUWOUIFPZLJW-CPNJWEJPSA-N. The full InChI is InChI=1S/C26H19Cl2N3O5/c1-15-20(28)6-4-7-21(15)31-25(34)19(24(33)30-26(31)35)13-16-5-2-3-8-22(16)36-14-23(32)29-18-11-9-17(27)10-12-18/h2-13H,14H2,1H3,(H,29,32)(H,30,33,35)/b19-13+.

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

2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 524.36 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126227936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).