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

C27H21Cl2N3O6 — CID 126260779

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

N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 126260779) has the molecular formula C27H21Cl2N3O6 and a molecular weight of 554.39 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 126260779
• Molecular Formula: C27H21Cl2N3O6
• Molecular Weight: 554.39 g/mol
• Exact Mass: 553.08
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C27H21Cl2N3O6/c1-15-6-8-18(13-21(15)29)30-24(33)14-38-22-9-7-16(11-23(22)37-2)10-20-25(34)31-27(36)32(26(20)35)19-5-3-4-17(28)12-19/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b20-10+
• InChIKey: IZWRYWJYVWIUGK-KEBDBYFISA-N
• XLogP: 4.99
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.39
LogP ≤ 5	4.99
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-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 126260779) is N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(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-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The InChIKey is IZWRYWJYVWIUGK-KEBDBYFISA-N. The full InChI is InChI=1S/C27H21Cl2N3O6/c1-15-6-8-18(13-21(15)29)30-24(33)14-38-22-9-7-16(11-23(22)37-2)10-20-25(34)31-27(36)32(26(20)35)19-5-3-4-17(28)12-19/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b20-10+.

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

N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 554.39 g/mol, XLogP of 4.99, 7 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-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126260779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).