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

C29H24Cl2IN3O6 — CID 126274016

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

2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126274016) has the molecular formula C29H24Cl2IN3O6 and a molecular weight of 708.34 g/mol. Its IUPAC name is 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126274016
• Molecular Formula: C29H24Cl2IN3O6
• Molecular Weight: 708.34 g/mol
• Exact Mass: 707.01
• IUPAC Name: 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(3,4-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C29H24Cl2IN3O6/c1-4-40-24-12-17(11-23(32)26(24)41-14-25(36)33-18-6-5-15(2)16(3)9-18)10-20-27(37)34-29(39)35(28(20)38)19-7-8-21(30)22(31)13-19/h5-13H,4,14H2,1-3H3,(H,33,36)(H,34,37,39)/b20-10-
• InChIKey: PHLPAVBZELOYEC-JMIUGGIZSA-N
• XLogP: 6.30
• 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	708.34
LogP ≤ 5	6.30
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-ethoxy-6-iodophenoxy]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 126274016) is 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(3,4-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-ethoxy-6-iodophenoxy]-N-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(3,4-dimethylphenyl)acetamide is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1.

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

The InChIKey is PHLPAVBZELOYEC-JMIUGGIZSA-N. The full InChI is InChI=1S/C29H24Cl2IN3O6/c1-4-40-24-12-17(11-23(32)26(24)41-14-25(36)33-18-6-5-15(2)16(3)9-18)10-20-27(37)34-29(39)35(28(20)38)19-7-8-21(30)22(31)13-19/h5-13H,4,14H2,1-3H3,(H,33,36)(H,34,37,39)/b20-10-.

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

2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 708.34 g/mol, XLogP of 6.30, 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-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126274016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).