2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide

C33H26IN3O6 — CID 126052581

About 2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide

2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide (PubChem CID 126052581) has the molecular formula C33H26IN3O6 and a molecular weight of 687.49 g/mol. Its IUPAC name is 2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126052581
• Molecular Formula: C33H26IN3O6
• Molecular Weight: 687.49 g/mol
• Exact Mass: 687.09
• IUPAC Name: 2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C33H26IN3O6/c1-2-42-28-20-22(19-27(34)30(28)43-21-29(38)35-23-12-6-3-7-13-23)18-26-31(39)36(24-14-8-4-9-15-24)33(41)37(32(26)40)25-16-10-5-11-17-25/h3-20H,2,21H2,1H3,(H,35,38)
• InChIKey: IXIHDUXSOIYSPF-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.49
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
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-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide (CID 126052581) is 2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide is CCOc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1.

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

The InChIKey is IXIHDUXSOIYSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26IN3O6/c1-2-42-28-20-22(19-27(34)30(28)43-21-29(38)35-23-12-6-3-7-13-23)18-26-31(39)36(24-14-8-4-9-15-24)33(41)37(32(26)40)25-16-10-5-11-17-25/h3-20H,2,21H2,1H3,(H,35,38).

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

2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide has a molecular weight of 687.49 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126052581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).