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

C27H20Cl2IN3O6 — CID 126276162

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

N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetamide (PubChem CID 126276162) has the molecular formula C27H20Cl2IN3O6 and a molecular weight of 680.28 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetamide
• PubChem CID: 126276162
• Molecular Formula: C27H20Cl2IN3O6
• Molecular Weight: 680.28 g/mol
• Exact Mass: 678.98
• IUPAC Name: N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C27H20Cl2IN3O6/c1-2-38-22-12-15(11-20(30)24(22)39-14-23(34)31-21-9-4-3-8-19(21)29)10-18-25(35)32-27(37)33(26(18)36)17-7-5-6-16(28)13-17/h3-13H,2,14H2,1H3,(H,31,34)(H,32,35,37)/b18-10+
• InChIKey: NICRFXGHXPLEFG-VCHYOVAHSA-N
• XLogP: 5.68
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.28
LogP ≤ 5	5.68
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 N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetamide (CID 126276162) is N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1Cl.

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

The InChIKey is NICRFXGHXPLEFG-VCHYOVAHSA-N. The full InChI is InChI=1S/C27H20Cl2IN3O6/c1-2-38-22-12-15(11-20(30)24(22)39-14-23(34)31-21-9-4-3-8-19(21)29)10-18-25(35)32-27(37)33(26(18)36)17-7-5-6-16(28)13-17/h3-13H,2,14H2,1H3,(H,31,34)(H,32,35,37)/b18-10+.

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

N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetamide has a molecular weight of 680.28 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetamide is sourced from PubChem (CID 126276162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).