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

C35H30IN3O7 — CID 126228528

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

2-[2-ethoxy-6-iodo-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126228528) has the molecular formula C35H30IN3O7 and a molecular weight of 731.54 g/mol. Its IUPAC name is 2-[2-ethoxy-6-iodo-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-6-iodo-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126228528
• Molecular Formula: C35H30IN3O7
• Molecular Weight: 731.54 g/mol
• Exact Mass: 731.11
• IUPAC Name: 2-[2-ethoxy-6-iodo-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C35H30IN3O7/c1-3-44-30-19-24(18-29(36)32(30)46-21-31(40)37-25-11-9-22(2)10-12-25)17-28-33(41)38-35(43)39(34(28)42)26-13-15-27(16-14-26)45-20-23-7-5-4-6-8-23/h4-19H,3,20-21H2,1-2H3,(H,37,40)(H,38,41,43)/b28-17+
• InChIKey: CMTJRCTZOJWVKT-OGLMXYFKSA-N
• XLogP: 6.26
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.54
LogP ≤ 5	6.26
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 2-[2-ethoxy-6-iodo-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-6-iodo-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126228528) is 2-[2-ethoxy-6-iodo-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-ethoxy-6-iodo-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is CMTJRCTZOJWVKT-OGLMXYFKSA-N. The full InChI is InChI=1S/C35H30IN3O7/c1-3-44-30-19-24(18-29(36)32(30)46-21-31(40)37-25-11-9-22(2)10-12-25)17-28-33(41)38-35(43)39(34(28)42)26-13-15-27(16-14-26)45-20-23-7-5-4-6-8-23/h4-19H,3,20-21H2,1-2H3,(H,37,40)(H,38,41,43)/b28-17+.

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

2-[2-ethoxy-6-iodo-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 731.54 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-6-iodo-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126228528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).