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

C27H20Br2ClN3O5 — CID 126267706

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

N-(4-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126267706) has the molecular formula C27H20Br2ClN3O5 and a molecular weight of 661.73 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126267706
• Molecular Formula: C27H20Br2ClN3O5
• Molecular Weight: 661.73 g/mol
• Exact Mass: 658.95
• IUPAC Name: N-(4-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)cc(Br)c3OCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1C
• InChI: InChI=1S/C27H20Br2ClN3O5/c1-14-3-8-20(9-15(14)2)33-26(36)21(25(35)32-27(33)37)11-16-10-17(28)12-22(29)24(16)38-13-23(34)31-19-6-4-18(30)5-7-19/h3-12H,13H2,1-2H3,(H,31,34)(H,32,35,37)/b21-11-
• InChIKey: CUTGCWQHOIZENM-NHDPSOOVSA-N
• XLogP: 6.17
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.73
LogP ≤ 5	6.17
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-[2,4-dibromo-6-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126267706) is N-(4-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)cc(Br)c3OCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1C.

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

The InChIKey is CUTGCWQHOIZENM-NHDPSOOVSA-N. The full InChI is InChI=1S/C27H20Br2ClN3O5/c1-14-3-8-20(9-15(14)2)33-26(36)21(25(35)32-27(33)37)11-16-10-17(28)12-22(29)24(16)38-13-23(34)31-19-6-4-18(30)5-7-19/h3-12H,13H2,1-2H3,(H,31,34)(H,32,35,37)/b21-11-.

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

N-(4-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 661.73 g/mol, XLogP of 6.17, 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-[2,4-dibromo-6-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126267706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).