2-[2-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide

C29H26FN3O7 — CID 126374506

About 2-[2-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide

2-[2-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126374506) has the molecular formula C29H26FN3O7 and a molecular weight of 547.54 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126374506
• Molecular Formula: C29H26FN3O7
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.18
• IUPAC Name: 2-[2-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4F)c(OCC)c3)C2=O)cc1
• InChI: InChI=1S/C29H26FN3O7/c1-3-38-20-12-10-19(11-13-20)33-28(36)21(27(35)32-29(33)37)15-18-9-14-24(25(16-18)39-4-2)40-17-26(34)31-23-8-6-5-7-22(23)30/h5-16H,3-4,17H2,1-2H3,(H,31,34)(H,32,35,37)/b21-15+
• InChIKey: GSGFLRQHQXZBPI-RCCKNPSSSA-N
• XLogP: 4.31
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126374506) is 2-[2-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4F)c(OCC)c3)C2=O)cc1.

What is the InChIKey of 2-[2-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is GSGFLRQHQXZBPI-RCCKNPSSSA-N. The full InChI is InChI=1S/C29H26FN3O7/c1-3-38-20-12-10-19(11-13-20)33-28(36)21(27(35)32-29(33)37)15-18-9-14-24(25(16-18)39-4-2)40-17-26(34)31-23-8-6-5-7-22(23)30/h5-16H,3-4,17H2,1-2H3,(H,31,34)(H,32,35,37)/b21-15+.

What are the key properties of 2-[2-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

2-[2-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 547.54 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126374506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).