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

C30H27N3O9 — CID 126384964

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

methyl 4-[(5Z)-5-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 126384964) has the molecular formula C30H27N3O9 and a molecular weight of 573.56 g/mol. Its IUPAC name is methyl 4-[(5Z)-5-[[3-ethoxy-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-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
• PubChem CID: 126384964
• Molecular Formula: C30H27N3O9
• Molecular Weight: 573.56 g/mol
• Exact Mass: 573.17
• IUPAC Name: methyl 4-[(5Z)-5-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C30H27N3O9/c1-4-41-25-16-18(9-14-24(25)42-17-26(34)31-22-7-5-6-8-23(22)39-2)15-21-27(35)32-30(38)33(28(21)36)20-12-10-19(11-13-20)29(37)40-3/h5-16H,4,17H2,1-3H3,(H,31,34)(H,32,35,38)/b21-15-
• InChIKey: MEBCBEKQZLOIFK-QNGOZBTKSA-N
• XLogP: 3.56
• TPSA: 149.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-ethoxy-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-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 126384964) is methyl 4-[(5Z)-5-[[3-ethoxy-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-ethoxy-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-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1OC.

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

The InChIKey is MEBCBEKQZLOIFK-QNGOZBTKSA-N. The full InChI is InChI=1S/C30H27N3O9/c1-4-41-25-16-18(9-14-24(25)42-17-26(34)31-22-7-5-6-8-23(22)39-2)15-21-27(35)32-30(38)33(28(21)36)20-12-10-19(11-13-20)29(37)40-3/h5-16H,4,17H2,1-3H3,(H,31,34)(H,32,35,38)/b21-15-.

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

methyl 4-[(5Z)-5-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 573.56 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5Z)-5-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 126384964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).