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

C27H21Cl2N3O5 — CID 126066597

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

2-[4-chloro-2-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126066597) has the molecular formula C27H21Cl2N3O5 and a molecular weight of 538.39 g/mol. Its IUPAC name is 2-[4-chloro-2-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 126066597
• Molecular Formula: C27H21Cl2N3O5
• Molecular Weight: 538.39 g/mol
• Exact Mass: 537.09
• IUPAC Name: 2-[4-chloro-2-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(Cl)cc2/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1
• InChI: InChI=1S/C27H21Cl2N3O5/c1-15-4-3-5-19(10-15)30-24(33)14-37-23-9-7-18(28)11-17(23)12-21-25(34)31-27(36)32(26(21)35)20-8-6-16(2)22(29)13-20/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b21-12+
• InChIKey: YJQZFYDMZRSMLD-CIAFOILYSA-N
• XLogP: 5.29
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.39
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[4-chloro-2-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 126066597) is 2-[4-chloro-2-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-chloro-2-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc(Cl)cc2/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1.

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

The InChIKey is YJQZFYDMZRSMLD-CIAFOILYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O5/c1-15-4-3-5-19(10-15)30-24(33)14-37-23-9-7-18(28)11-17(23)12-21-25(34)31-27(36)32(26(21)35)20-8-6-16(2)22(29)13-20/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b21-12+.

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

2-[4-chloro-2-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 538.39 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126066597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).