2-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide

C20H16IN3O6 — CID 126225902

About 2-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide

2-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126225902) has the molecular formula C20H16IN3O6 and a molecular weight of 521.27 g/mol. Its IUPAC name is 2-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126225902
• Molecular Formula: C20H16IN3O6
• Molecular Weight: 521.27 g/mol
• Exact Mass: 521.01
• IUPAC Name: 2-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(I)c1OCC(N)=O
• InChI: InChI=1S/C20H16IN3O6/c1-29-15-9-11(8-14(21)17(15)30-10-16(22)25)7-13-18(26)23-20(28)24(19(13)27)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,22,25)(H,23,26,28)/b13-7+
• InChIKey: PEURSKJWYVAKIT-NTUHNPAUSA-N
• XLogP: 1.83
• TPSA: 128.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.27
LogP ≤ 5	1.83
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-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of 2-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 126225902) is 2-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

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

The canonical SMILES for 2-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(I)c1OCC(N)=O.

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

The InChIKey is PEURSKJWYVAKIT-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H16IN3O6/c1-29-15-9-11(8-14(21)17(15)30-10-16(22)25)7-13-18(26)23-20(28)24(19(13)27)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,22,25)(H,23,26,28)/b13-7+.

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

2-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 521.27 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126225902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).