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

C28H24ClN3O7 — CID 126229262

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

N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 126229262) has the molecular formula C28H24ClN3O7 and a molecular weight of 549.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 126229262
• Molecular Formula: C28H24ClN3O7
• Molecular Weight: 549.97 g/mol
• Exact Mass: 549.13
• IUPAC Name: N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C28H24ClN3O7/c1-3-38-21-11-9-20(10-12-21)32-27(35)22(26(34)31-28(32)36)14-17-4-13-23(24(15-17)37-2)39-16-25(33)30-19-7-5-18(29)6-8-19/h4-15H,3,16H2,1-2H3,(H,30,33)(H,31,34,36)/b22-14+
• InChIKey: GDYHKEDCNUDOPQ-HYARGMPZSA-N
• XLogP: 4.43
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.97
LogP ≤ 5	4.43
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 N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 126229262) is N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1.

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

The InChIKey is GDYHKEDCNUDOPQ-HYARGMPZSA-N. The full InChI is InChI=1S/C28H24ClN3O7/c1-3-38-21-11-9-20(10-12-21)32-27(35)22(26(34)31-28(32)36)14-17-4-13-23(24(15-17)37-2)39-16-25(33)30-19-7-5-18(29)6-8-19/h4-15H,3,16H2,1-2H3,(H,30,33)(H,31,34,36)/b22-14+.

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

N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 549.97 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126229262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).