2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide

C27H20Cl2FN3O6 — CID 126370732

About 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126370732) has the molecular formula C27H20Cl2FN3O6 and a molecular weight of 572.38 g/mol. Its IUPAC name is 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126370732
• Molecular Formula: C27H20Cl2FN3O6
• Molecular Weight: 572.38 g/mol
• Exact Mass: 571.07
• IUPAC Name: 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H20Cl2FN3O6/c1-2-38-23-12-15(3-10-22(23)39-14-24(34)31-17-6-4-16(30)5-7-17)11-19-25(35)32-27(37)33(26(19)36)18-8-9-20(28)21(29)13-18/h3-13H,2,14H2,1H3,(H,31,34)(H,32,35,37)/b19-11-
• InChIKey: XNFHHCWWTXURFZ-ODLFYWEKSA-N
• XLogP: 5.22
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.38
LogP ≤ 5	5.22
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': '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-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126370732) is 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is XNFHHCWWTXURFZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C27H20Cl2FN3O6/c1-2-38-23-12-15(3-10-22(23)39-14-24(34)31-17-6-4-16(30)5-7-17)11-19-25(35)32-27(37)33(26(19)36)18-8-9-20(28)21(29)13-18/h3-13H,2,14H2,1H3,(H,31,34)(H,32,35,37)/b19-11-.

What are the key properties of 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 572.38 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126370732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).