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

C29H24IN3O8 — CID 126056191

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

methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 126056191) has the molecular formula C29H24IN3O8 and a molecular weight of 669.43 g/mol. Its IUPAC name is methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
• PubChem CID: 126056191
• Molecular Formula: C29H24IN3O8
• Molecular Weight: 669.43 g/mol
• Exact Mass: 669.06
• IUPAC Name: methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(3-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(I)c(OCC(=O)Nc4cccc(C)c4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C29H24IN3O8/c1-16-5-4-6-19(11-16)31-24(34)15-41-25-22(30)13-17(14-23(25)39-2)12-21-26(35)32-29(38)33(27(21)36)20-9-7-18(8-10-20)28(37)40-3/h4-14H,15H2,1-3H3,(H,31,34)(H,32,35,38)/b21-12+
• InChIKey: YOGHBPUNNXPLRR-CIAFOILYSA-N
• XLogP: 4.08
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.43
LogP ≤ 5	4.08
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': 'iodine', '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-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

The IUPAC name of methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 126056191) is methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

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

The canonical SMILES for methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(3-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(I)c(OCC(=O)Nc4cccc(C)c4)c(OC)c3)C2=O)cc1.

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

The InChIKey is YOGHBPUNNXPLRR-CIAFOILYSA-N. The full InChI is InChI=1S/C29H24IN3O8/c1-16-5-4-6-19(11-16)31-24(34)15-41-25-22(30)13-17(14-23(25)39-2)12-21-26(35)32-29(38)33(27(21)36)20-9-7-18(8-10-20)28(37)40-3/h4-14H,15H2,1-3H3,(H,31,34)(H,32,35,38)/b21-12+.

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

methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 669.43 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 126056191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).