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

C28H25N3O7 — CID 126375072

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

2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 126375072) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126375072
• Molecular Formula: C28H25N3O7
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.17
• IUPAC Name: 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cccc(OCC(=O)Nc4ccccc4OC)c3)C2=O)cc1
• InChI: InChI=1S/C28H25N3O7/c1-3-37-20-13-11-19(12-14-20)31-27(34)22(26(33)30-28(31)35)16-18-7-6-8-21(15-18)38-17-25(32)29-23-9-4-5-10-24(23)36-2/h4-16H,3,17H2,1-2H3,(H,29,32)(H,30,33,35)/b22-16+
• InChIKey: QSZRWLYOFRUHNP-CJLVFECKSA-N
• XLogP: 3.78
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	3.78
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-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (CID 126375072) is 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cccc(OCC(=O)Nc4ccccc4OC)c3)C2=O)cc1.

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

The InChIKey is QSZRWLYOFRUHNP-CJLVFECKSA-N. The full InChI is InChI=1S/C28H25N3O7/c1-3-37-20-13-11-19(12-14-20)31-27(34)22(26(33)30-28(31)35)16-18-7-6-8-21(15-18)38-17-25(32)29-23-9-4-5-10-24(23)36-2/h4-16H,3,17H2,1-2H3,(H,29,32)(H,30,33,35)/b22-16+.

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

2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 515.52 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126375072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).