methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

C28H21Br2N3O7 — CID 126279665

About methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 126279665) has the molecular formula C28H21Br2N3O7 and a molecular weight of 671.30 g/mol. Its IUPAC name is methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
• PubChem CID: 126279665
• Molecular Formula: C28H21Br2N3O7
• Molecular Weight: 671.30 g/mol
• Exact Mass: 668.97
• IUPAC Name: methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)cc(Br)c3OCC(=O)Nc3ccccc3C)C2=O)cc1
• InChI: InChI=1S/C28H21Br2N3O7/c1-15-5-3-4-6-22(15)31-23(34)14-40-24-17(11-18(29)13-21(24)30)12-20-25(35)32-28(38)33(26(20)36)19-9-7-16(8-10-19)27(37)39-2/h3-13H,14H2,1-2H3,(H,31,34)(H,32,35,38)/b20-12-
• InChIKey: YPNBRPLSSYDFEC-NDENLUEZSA-N
• XLogP: 4.99
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.30
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

The IUPAC name of methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 126279665) is methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

What is the SMILES notation for methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

The canonical SMILES for methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)cc(Br)c3OCC(=O)Nc3ccccc3C)C2=O)cc1.

What is the InChIKey of methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

The InChIKey is YPNBRPLSSYDFEC-NDENLUEZSA-N. The full InChI is InChI=1S/C28H21Br2N3O7/c1-15-5-3-4-6-22(15)31-23(34)14-40-24-17(11-18(29)13-21(24)30)12-20-25(35)32-28(38)33(26(20)36)19-9-7-16(8-10-19)27(37)39-2/h3-13H,14H2,1-2H3,(H,31,34)(H,32,35,38)/b20-12-.

What are the key properties of methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 671.30 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 126279665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).