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

C26H18Cl3N3O5 — CID 126257872

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

2-[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126257872) has the molecular formula C26H18Cl3N3O5 and a molecular weight of 558.81 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126257872
• Molecular Formula: C26H18Cl3N3O5
• Molecular Weight: 558.81 g/mol
• Exact Mass: 557.03
• IUPAC Name: 2-[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl
• InChI: InChI=1S/C26H18Cl3N3O5/c1-14-5-2-3-8-21(14)30-22(33)13-37-23-19(28)10-15(11-20(23)29)9-18-24(34)31-26(36)32(25(18)35)17-7-4-6-16(27)12-17/h2-12H,13H2,1H3,(H,30,33)(H,31,34,36)/b18-9+
• InChIKey: BDLMIKGZSGWPNC-GIJQJNRQSA-N
• XLogP: 5.64
• 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	558.81
LogP ≤ 5	5.64
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-[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126257872) is 2-[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl.

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

The InChIKey is BDLMIKGZSGWPNC-GIJQJNRQSA-N. The full InChI is InChI=1S/C26H18Cl3N3O5/c1-14-5-2-3-8-21(14)30-22(33)13-37-23-19(28)10-15(11-20(23)29)9-18-24(34)31-26(36)32(25(18)35)17-7-4-6-16(27)12-17/h2-12H,13H2,1H3,(H,30,33)(H,31,34,36)/b18-9+.

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

2-[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 558.81 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126257872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).