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

C30H27ClIN3O6 — CID 126254786

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

2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126254786) has the molecular formula C30H27ClIN3O6 and a molecular weight of 687.92 g/mol. Its IUPAC name is 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126254786
• Molecular Formula: C30H27ClIN3O6
• Molecular Weight: 687.92 g/mol
• Exact Mass: 687.06
• IUPAC Name: 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2,3-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(I)c1OCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C30H27ClIN3O6/c1-5-40-25-14-19(13-22(32)27(25)41-15-26(36)33-23-10-6-8-16(2)17(23)3)12-20-28(37)34-30(39)35(29(20)38)24-11-7-9-21(31)18(24)4/h6-14H,5,15H2,1-4H3,(H,33,36)(H,34,37,39)/b20-12-
• InChIKey: FATKCHNAFJXMOX-NDENLUEZSA-N
• XLogP: 5.95
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.92
LogP ≤ 5	5.95
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-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2,3-dimethylphenyl)acetamide (CID 126254786) is 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2,3-dimethylphenyl)acetamide is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(I)c1OCC(=O)Nc1cccc(C)c1C.

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

The InChIKey is FATKCHNAFJXMOX-NDENLUEZSA-N. The full InChI is InChI=1S/C30H27ClIN3O6/c1-5-40-25-14-19(13-22(32)27(25)41-15-26(36)33-23-10-6-8-16(2)17(23)3)12-20-28(37)34-30(39)35(29(20)38)24-11-7-9-21(31)18(24)4/h6-14H,5,15H2,1-4H3,(H,33,36)(H,34,37,39)/b20-12-.

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

2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 687.92 g/mol, XLogP of 5.95, 8 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-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126254786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).