methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

C31H27N3O9 — CID 126076378

About methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 126076378) has the molecular formula C31H27N3O9 and a molecular weight of 585.57 g/mol. Its IUPAC name is methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
• PubChem CID: 126076378
• Molecular Formula: C31H27N3O9
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.17
• IUPAC Name: methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H27N3O9/c1-4-6-22-15-20(17-26(42-5-2)27(22)43-18-19-7-11-24(12-8-19)34(39)40)16-25-28(35)32-31(38)33(29(25)36)23-13-9-21(10-14-23)30(37)41-3/h4,7-17H,1,5-6,18H2,2-3H3,(H,32,35,38)/b25-16+
• InChIKey: MOIOCDZGRVAUAW-PCLIKHOPSA-N
• XLogP: 4.75
• TPSA: 154.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

The IUPAC name of methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 126076378) is methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

What is the SMILES notation for methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

The canonical SMILES for methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

The InChIKey is MOIOCDZGRVAUAW-PCLIKHOPSA-N. The full InChI is InChI=1S/C31H27N3O9/c1-4-6-22-15-20(17-26(42-5-2)27(22)43-18-19-7-11-24(12-8-19)34(39)40)16-25-28(35)32-31(38)33(29(25)36)23-13-9-21(10-14-23)30(37)41-3/h4,7-17H,1,5-6,18H2,2-3H3,(H,32,35,38)/b25-16+.

What are the key properties of methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 585.57 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 126076378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).