2-[2,6-dichloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide

C27H19Cl4N3O5 — CID 126270102

About 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide

2-[2,6-dichloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 126270102) has the molecular formula C27H19Cl4N3O5 and a molecular weight of 607.28 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
• PubChem CID: 126270102
• Molecular Formula: C27H19Cl4N3O5
• Molecular Weight: 607.28 g/mol
• Exact Mass: 605.01
• IUPAC Name: 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(Cl)cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)cc2Cl)c(C)c1
• InChI: InChI=1S/C27H19Cl4N3O5/c1-13-3-6-22(14(2)7-13)32-23(35)12-39-24-20(30)9-15(10-21(24)31)8-17-25(36)33-27(38)34(26(17)37)16-4-5-18(28)19(29)11-16/h3-11H,12H2,1-2H3,(H,32,35)(H,33,36,38)/b17-8-
• InChIKey: IREVUCNNCYPGMJ-IUXPMGMMSA-N
• XLogP: 6.60
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.28
LogP ≤ 5	6.60
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-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (CID 126270102) is 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2,6-dichloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(Cl)cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)cc2Cl)c(C)c1.

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

The InChIKey is IREVUCNNCYPGMJ-IUXPMGMMSA-N. The full InChI is InChI=1S/C27H19Cl4N3O5/c1-13-3-6-22(14(2)7-13)32-23(35)12-39-24-20(30)9-15(10-21(24)31)8-17-25(36)33-27(38)34(26(17)37)16-4-5-18(28)19(29)11-16/h3-11H,12H2,1-2H3,(H,32,35)(H,33,36,38)/b17-8-.

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

2-[2,6-dichloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 607.28 g/mol, XLogP of 6.60, 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-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126270102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).