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

C30H28IN3O7 — CID 126271595

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

N-(2,4-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide (PubChem CID 126271595) has the molecular formula C30H28IN3O7 and a molecular weight of 669.47 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide
• PubChem CID: 126271595
• Molecular Formula: C30H28IN3O7
• Molecular Weight: 669.47 g/mol
• Exact Mass: 669.10
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4ccc(C)cc4C)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C30H28IN3O7/c1-5-40-21-9-7-20(8-10-21)34-29(37)22(28(36)33-30(34)38)13-19-14-23(31)27(25(15-19)39-4)41-16-26(35)32-24-11-6-17(2)12-18(24)3/h6-15H,5,16H2,1-4H3,(H,32,35)(H,33,36,38)/b22-13+
• InChIKey: IGMGHTULLHYFAH-LPYMAVHISA-N
• XLogP: 5.00
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.47
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2,4-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide?

The IUPAC name of N-(2,4-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide (CID 126271595) is N-(2,4-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4ccc(C)cc4C)c(OC)c3)C2=O)cc1.

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

The InChIKey is IGMGHTULLHYFAH-LPYMAVHISA-N. The full InChI is InChI=1S/C30H28IN3O7/c1-5-40-21-9-7-20(8-10-21)34-29(37)22(28(36)33-30(34)38)13-19-14-23(31)27(25(15-19)39-4)41-16-26(35)32-24-11-6-17(2)12-18(24)3/h6-15H,5,16H2,1-4H3,(H,32,35)(H,33,36,38)/b22-13+.

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

N-(2,4-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide has a molecular weight of 669.47 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 126271595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).