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

C28H22BrN3O8 — CID 126385635

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

methyl 4-[(5Z)-5-[[3-bromo-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 126385635) has the molecular formula C28H22BrN3O8 and a molecular weight of 608.40 g/mol. Its IUPAC name is methyl 4-[(5Z)-5-[[3-bromo-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(5Z)-5-[[3-bromo-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
• PubChem CID: 126385635
• Molecular Formula: C28H22BrN3O8
• Molecular Weight: 608.40 g/mol
• Exact Mass: 607.06
• IUPAC Name: methyl 4-[(5Z)-5-[[3-bromo-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4OC)c(Br)c3)C2=O)cc1
• InChI: InChI=1S/C28H22BrN3O8/c1-38-23-6-4-3-5-21(23)30-24(33)15-40-22-12-7-16(14-20(22)29)13-19-25(34)31-28(37)32(26(19)35)18-10-8-17(9-11-18)27(36)39-2/h3-14H,15H2,1-2H3,(H,30,33)(H,31,34,37)/b19-13-
• InChIKey: DHBPIHPGROQDBZ-UYRXBGFRSA-N
• XLogP: 3.93
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.40
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-bromo-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

The IUPAC name of methyl 4-[(5Z)-5-[[3-bromo-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 126385635) is methyl 4-[(5Z)-5-[[3-bromo-4-[2-(2-methoxyanilino)-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-bromo-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

The canonical SMILES for methyl 4-[(5Z)-5-[[3-bromo-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4OC)c(Br)c3)C2=O)cc1.

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

The InChIKey is DHBPIHPGROQDBZ-UYRXBGFRSA-N. The full InChI is InChI=1S/C28H22BrN3O8/c1-38-23-6-4-3-5-21(23)30-24(33)15-40-22-12-7-16(14-20(22)29)13-19-25(34)31-28(37)32(26(19)35)18-10-8-17(9-11-18)27(36)39-2/h3-14H,15H2,1-2H3,(H,30,33)(H,31,34,37)/b19-13-.

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

methyl 4-[(5Z)-5-[[3-bromo-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 608.40 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5Z)-5-[[3-bromo-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 126385635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).