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

C34H28ClN3O7 — CID 126223598

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

N-(4-chlorophenyl)-2-[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126223598) has the molecular formula C34H28ClN3O7 and a molecular weight of 626.07 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126223598
• Molecular Formula: C34H28ClN3O7
• Molecular Weight: 626.07 g/mol
• Exact Mass: 625.16
• IUPAC Name: N-(4-chlorophenyl)-2-[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C34H28ClN3O7/c1-2-43-30-19-23(8-17-29(30)45-21-31(39)36-25-11-9-24(35)10-12-25)18-28-32(40)37-34(42)38(33(28)41)26-13-15-27(16-14-26)44-20-22-6-4-3-5-7-22/h3-19H,2,20-21H2,1H3,(H,36,39)(H,37,40,42)/b28-18+
• InChIKey: CJTGHYOTDNMVRN-MTDXEUNCSA-N
• XLogP: 6.00
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.07
LogP ≤ 5	6.00
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-[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126223598) is N-(4-chlorophenyl)-2-[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is CJTGHYOTDNMVRN-MTDXEUNCSA-N. The full InChI is InChI=1S/C34H28ClN3O7/c1-2-43-30-19-23(8-17-29(30)45-21-31(39)36-25-11-9-24(35)10-12-25)18-28-32(40)37-34(42)38(33(28)41)26-13-15-27(16-14-26)44-20-22-6-4-3-5-7-22/h3-19H,2,20-21H2,1H3,(H,36,39)(H,37,40,42)/b28-18+.

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

N-(4-chlorophenyl)-2-[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 626.07 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126223598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).