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

C29H25ClIN3O6 — CID 126270289

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

2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126270289) has the molecular formula C29H25ClIN3O6 and a molecular weight of 673.89 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126270289
• Molecular Formula: C29H25ClIN3O6
• Molecular Weight: 673.89 g/mol
• Exact Mass: 673.05
• IUPAC Name: 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C29H25ClIN3O6/c1-4-39-24-13-18(12-22(31)26(24)40-15-25(35)32-23-8-6-5-7-17(23)3)11-20-27(36)33-29(38)34(28(20)37)19-10-9-16(2)21(30)14-19/h5-14H,4,15H2,1-3H3,(H,32,35)(H,33,36,38)/b20-11+
• InChIKey: JZVLJUKRLIBQMD-RGVLZGJSSA-N
• XLogP: 5.64
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.89
LogP ≤ 5	5.64
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-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2-methylphenyl)acetamide (CID 126270289) is 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1C.

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

The InChIKey is JZVLJUKRLIBQMD-RGVLZGJSSA-N. The full InChI is InChI=1S/C29H25ClIN3O6/c1-4-39-24-13-18(12-22(31)26(24)40-15-25(35)32-23-8-6-5-7-17(23)3)11-20-27(36)33-29(38)34(28(20)37)19-10-9-16(2)21(30)14-19/h5-14H,4,15H2,1-3H3,(H,32,35)(H,33,36,38)/b20-11+.

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

2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 673.89 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126270289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).