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

C27H20Cl3N3O5 — CID 126230006

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

2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126230006) has the molecular formula C27H20Cl3N3O5 and a molecular weight of 572.83 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126230006
• Molecular Formula: C27H20Cl3N3O5
• Molecular Weight: 572.83 g/mol
• Exact Mass: 571.05
• IUPAC Name: 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(Cl)cc(/C=C3\C(=O)NC(=O)N(c4cc(Cl)ccc4C)C3=O)cc2Cl)cc1
• InChI: InChI=1S/C27H20Cl3N3O5/c1-14-3-7-18(8-4-14)31-23(34)13-38-24-20(29)10-16(11-21(24)30)9-19-25(35)32-27(37)33(26(19)36)22-12-17(28)6-5-15(22)2/h3-12H,13H2,1-2H3,(H,31,34)(H,32,35,37)/b19-9+
• InChIKey: IFDUBGSPNZGPFC-DJKKODMXSA-N
• XLogP: 5.95
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.83
LogP ≤ 5	5.95
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-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126230006) is 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(Cl)cc(/C=C3\C(=O)NC(=O)N(c4cc(Cl)ccc4C)C3=O)cc2Cl)cc1.

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

The InChIKey is IFDUBGSPNZGPFC-DJKKODMXSA-N. The full InChI is InChI=1S/C27H20Cl3N3O5/c1-14-3-7-18(8-4-14)31-23(34)13-38-24-20(29)10-16(11-21(24)30)9-19-25(35)32-27(37)33(26(19)36)22-12-17(28)6-5-15(22)2/h3-12H,13H2,1-2H3,(H,31,34)(H,32,35,37)/b19-9+.

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

2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 572.83 g/mol, XLogP of 5.95, 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-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126230006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).