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

C25H15Br2Cl2N3O5 — CID 126228462

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

N-(4-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126228462) has the molecular formula C25H15Br2Cl2N3O5 and a molecular weight of 668.12 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126228462
• Molecular Formula: C25H15Br2Cl2N3O5
• Molecular Weight: 668.12 g/mol
• Exact Mass: 664.88
• IUPAC Name: N-(4-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: O=C(COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C25H15Br2Cl2N3O5/c26-19-9-13(10-20(27)22(19)37-12-21(33)30-16-6-4-14(28)5-7-16)8-18-23(34)31-25(36)32(24(18)35)17-3-1-2-15(29)11-17/h1-11H,12H2,(H,30,33)(H,31,34,36)/b18-8+
• InChIKey: CCMLDLDNRLFPRF-QGMBQPNBSA-N
• XLogP: 6.20
• 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	668.12
LogP ≤ 5	6.20
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 N-(4-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126228462) is N-(4-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is O=C(COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br)Nc1ccc(Cl)cc1.

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

The InChIKey is CCMLDLDNRLFPRF-QGMBQPNBSA-N. The full InChI is InChI=1S/C25H15Br2Cl2N3O5/c26-19-9-13(10-20(27)22(19)37-12-21(33)30-16-6-4-14(28)5-7-16)8-18-23(34)31-25(36)32(24(18)35)17-3-1-2-15(29)11-17/h1-11H,12H2,(H,30,33)(H,31,34,36)/b18-8+.

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

N-(4-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 668.12 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126228462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).