N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide

C29H25Cl2N3O6 — CID 126256566

About N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide

N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide (PubChem CID 126256566) has the molecular formula C29H25Cl2N3O6 and a molecular weight of 582.44 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
• PubChem CID: 126256566
• Molecular Formula: C29H25Cl2N3O6
• Molecular Weight: 582.44 g/mol
• Exact Mass: 581.11
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C29H25Cl2N3O6/c1-4-39-25-12-18(7-10-24(25)40-15-26(35)32-19-8-5-16(2)22(30)13-19)11-21-27(36)33-29(38)34(28(21)37)20-9-6-17(3)23(31)14-20/h5-14H,4,15H2,1-3H3,(H,32,35)(H,33,36,38)/b21-11+
• InChIKey: KTXPTGLUIMFOAI-SRZZPIQSSA-N
• XLogP: 5.69
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.44
LogP ≤ 5	5.69
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 N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide (CID 126256566) is N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1.

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

The InChIKey is KTXPTGLUIMFOAI-SRZZPIQSSA-N. The full InChI is InChI=1S/C29H25Cl2N3O6/c1-4-39-25-12-18(7-10-24(25)40-15-26(35)32-19-8-5-16(2)22(30)13-19)11-21-27(36)33-29(38)34(28(21)37)20-9-6-17(3)23(31)14-20/h5-14H,4,15H2,1-3H3,(H,32,35)(H,33,36,38)/b21-11+.

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

N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide has a molecular weight of 582.44 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 126256566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).