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

C28H22Cl2IN3O6 — CID 126276335

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

2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126276335) has the molecular formula C28H22Cl2IN3O6 and a molecular weight of 694.31 g/mol. Its IUPAC name is 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126276335
• Molecular Formula: C28H22Cl2IN3O6
• Molecular Weight: 694.31 g/mol
• Exact Mass: 692.99
• IUPAC Name: 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
• SMILES: COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(I)c1OCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C28H22Cl2IN3O6/c1-14-5-4-6-22(15(14)2)32-24(35)13-40-25-21(31)10-16(11-23(25)39-3)9-18-26(36)33-28(38)34(27(18)37)17-7-8-19(29)20(30)12-17/h4-12H,13H2,1-3H3,(H,32,35)(H,33,36,38)/b18-9-
• InChIKey: CSODIYJZKWVWOV-NVMNQCDNSA-N
• XLogP: 5.91
• 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	694.31
LogP ≤ 5	5.91
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': 'iodine', '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-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide (CID 126276335) is 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide is COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(I)c1OCC(=O)Nc1cccc(C)c1C.

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

The InChIKey is CSODIYJZKWVWOV-NVMNQCDNSA-N. The full InChI is InChI=1S/C28H22Cl2IN3O6/c1-14-5-4-6-22(15(14)2)32-24(35)13-40-25-21(31)10-16(11-23(25)39-3)9-18-26(36)33-28(38)34(27(18)37)17-7-8-19(29)20(30)12-17/h4-12H,13H2,1-3H3,(H,32,35)(H,33,36,38)/b18-9-.

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

2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 694.31 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126276335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).