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

C28H23Cl2N3O6 — CID 126050309

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

2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126050309) has the molecular formula C28H23Cl2N3O6 and a molecular weight of 568.41 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 126050309
• Molecular Formula: C28H23Cl2N3O6
• Molecular Weight: 568.41 g/mol
• Exact Mass: 567.10
• IUPAC Name: 2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C28H23Cl2N3O6/c1-15-5-4-6-18(9-15)31-24(34)14-39-25-22(30)11-17(12-23(25)38-3)10-20-26(35)32-28(37)33(27(20)36)19-8-7-16(2)21(29)13-19/h4-13H,14H2,1-3H3,(H,31,34)(H,32,35,37)/b20-10+
• InChIKey: BEHWDRVTPKLXQQ-KEBDBYFISA-N
• XLogP: 5.30
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.41
LogP ≤ 5	5.30
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 2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide (CID 126050309) is 2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1OCC(=O)Nc1cccc(C)c1.

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

The InChIKey is BEHWDRVTPKLXQQ-KEBDBYFISA-N. The full InChI is InChI=1S/C28H23Cl2N3O6/c1-15-5-4-6-18(9-15)31-24(34)14-39-25-22(30)11-17(12-23(25)38-3)10-20-26(35)32-28(37)33(27(20)36)19-8-7-16(2)21(29)13-19/h4-13H,14H2,1-3H3,(H,31,34)(H,32,35,37)/b20-10+.

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

2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 568.41 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126050309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).