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

C28H22ClN3O7 — CID 126268337

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

methyl 4-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 126268337) has the molecular formula C28H22ClN3O7 and a molecular weight of 547.95 g/mol. Its IUPAC name is methyl 4-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
• PubChem CID: 126268337
• Molecular Formula: C28H22ClN3O7
• Molecular Weight: 547.95 g/mol
• Exact Mass: 547.11
• IUPAC Name: methyl 4-[(5Z)-5-[[3-[2-(3-chloro-4-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/c3cccc(OCC(=O)Nc4ccc(C)c(Cl)c4)c3)C2=O)cc1
• InChI: InChI=1S/C28H22ClN3O7/c1-16-6-9-19(14-23(16)29)30-24(33)15-39-21-5-3-4-17(12-21)13-22-25(34)31-28(37)32(26(22)35)20-10-7-18(8-11-20)27(36)38-2/h3-14H,15H2,1-2H3,(H,30,33)(H,31,34,37)/b22-13-
• InChIKey: FTVBDZQNMHEMSQ-XKZIYDEJSA-N
• XLogP: 4.12
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.95
LogP ≤ 5	4.12
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-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

The IUPAC name of methyl 4-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 126268337) is methyl 4-[(5Z)-5-[[3-[2-(3-chloro-4-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-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

The canonical SMILES for methyl 4-[(5Z)-5-[[3-[2-(3-chloro-4-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/c3cccc(OCC(=O)Nc4ccc(C)c(Cl)c4)c3)C2=O)cc1.

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

The InChIKey is FTVBDZQNMHEMSQ-XKZIYDEJSA-N. The full InChI is InChI=1S/C28H22ClN3O7/c1-16-6-9-19(14-23(16)29)30-24(33)15-39-21-5-3-4-17(12-21)13-22-25(34)31-28(37)32(26(22)35)20-10-7-18(8-11-20)27(36)38-2/h3-14H,15H2,1-2H3,(H,30,33)(H,31,34,37)/b22-13-.

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

methyl 4-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 547.95 g/mol, XLogP of 4.12, 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-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 126268337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).