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

C29H25Cl2N3O6 — CID 126258635

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

2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126258635) has the molecular formula C29H25Cl2N3O6 and a molecular weight of 582.44 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126258635
• Molecular Formula: C29H25Cl2N3O6
• Molecular Weight: 582.44 g/mol
• Exact Mass: 581.11
• IUPAC Name: 2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(Cl)c1OCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C29H25Cl2N3O6/c1-15-6-5-7-22(17(15)3)32-25(35)14-40-26-21(31)11-18(12-24(26)39-4)10-20-27(36)33-29(38)34(28(20)37)23-13-19(30)9-8-16(23)2/h5-13H,14H2,1-4H3,(H,32,35)(H,33,36,38)/b20-10+
• InChIKey: BUZHKKAPPLVTBZ-KEBDBYFISA-N
• XLogP: 5.61
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.44
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide (CID 126258635) is 2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(Cl)c1OCC(=O)Nc1cccc(C)c1C.

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

The InChIKey is BUZHKKAPPLVTBZ-KEBDBYFISA-N. The full InChI is InChI=1S/C29H25Cl2N3O6/c1-15-6-5-7-22(17(15)3)32-25(35)14-40-26-21(31)11-18(12-24(26)39-4)10-20-27(36)33-29(38)34(28(20)37)23-13-19(30)9-8-16(23)2/h5-13H,14H2,1-4H3,(H,32,35)(H,33,36,38)/b20-10+.

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

2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 582.44 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126258635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).