ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate

C21H16FIN2O6 — CID 124532514

About ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate

ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate (PubChem CID 124532514) has the molecular formula C21H16FIN2O6 and a molecular weight of 538.27 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate
• PubChem CID: 124532514
• Molecular Formula: C21H16FIN2O6
• Molecular Weight: 538.27 g/mol
• Exact Mass: 538.00
• IUPAC Name: ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I
• InChI: InChI=1S/C21H16FIN2O6/c1-2-30-18(26)11-31-17-8-3-12(10-16(17)23)9-15-19(27)24-21(29)25(20(15)28)14-6-4-13(22)5-7-14/h3-10H,2,11H2,1H3,(H,24,27,29)/b15-9+
• InChIKey: BCHNQOVSFNQUQG-OQLLNIDSSA-N
• XLogP: 3.04
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.27
LogP ≤ 5	3.04
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 ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate (CID 124532514) is ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate is CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I.

What is the InChIKey of ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate?

The InChIKey is BCHNQOVSFNQUQG-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H16FIN2O6/c1-2-30-18(26)11-31-17-8-3-12(10-16(17)23)9-15-19(27)24-21(29)25(20(15)28)14-6-4-13(22)5-7-14/h3-10H,2,11H2,1H3,(H,24,27,29)/b15-9+.

What are the key properties of ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate?

ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate has a molecular weight of 538.27 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate is sourced from PubChem (CID 124532514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).