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

C32H32IN3O8 — CID 126230023

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

2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126230023) has the molecular formula C32H32IN3O8 and a molecular weight of 713.52 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126230023
• Molecular Formula: C32H32IN3O8
• Molecular Weight: 713.52 g/mol
• Exact Mass: 713.12
• IUPAC Name: 2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4ccc(C)cc4)c(OC)c3)C2=O)cc1OCC
• InChI: InChI=1S/C32H32IN3O8/c1-5-13-43-25-12-11-22(17-26(25)42-6-2)36-31(39)23(30(38)35-32(36)40)14-20-15-24(33)29(27(16-20)41-4)44-18-28(37)34-21-9-7-19(3)8-10-21/h7-12,14-17H,5-6,13,18H2,1-4H3,(H,34,37)(H,35,38,40)/b23-14+
• InChIKey: IRHZFPNFVREJDA-OEAKJJBVSA-N
• XLogP: 5.48
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.52
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126230023) is 2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4ccc(C)cc4)c(OC)c3)C2=O)cc1OCC.

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

The InChIKey is IRHZFPNFVREJDA-OEAKJJBVSA-N. The full InChI is InChI=1S/C32H32IN3O8/c1-5-13-43-25-12-11-22(17-26(25)42-6-2)36-31(39)23(30(38)35-32(36)40)14-20-15-24(33)29(27(16-20)41-4)44-18-28(37)34-21-9-7-19(3)8-10-21/h7-12,14-17H,5-6,13,18H2,1-4H3,(H,34,37)(H,35,38,40)/b23-14+.

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

2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 713.52 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126230023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).