(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C35H37N3O9 — CID 126201504

About (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126201504) has the molecular formula C35H37N3O9 and a molecular weight of 643.69 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126201504
• Molecular Formula: C35H37N3O9
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.25
• IUPAC Name: (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C35H37N3O9/c1-5-9-26-17-25(20-31(45-8-4)32(26)47-22-23-10-13-27(14-11-23)38(42)43)18-28-33(39)36-35(41)37(34(28)40)21-24-12-15-29(46-16-6-2)30(19-24)44-7-3/h5,10-15,17-20H,1,6-9,16,21-22H2,2-4H3,(H,36,39,41)/b28-18+
• InChIKey: SYEWCULGXYQRPW-MTDXEUNCSA-N
• XLogP: 6.15
• TPSA: 146.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	6.15
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 (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126201504) is (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The InChIKey is SYEWCULGXYQRPW-MTDXEUNCSA-N. The full InChI is InChI=1S/C35H37N3O9/c1-5-9-26-17-25(20-31(45-8-4)32(26)47-22-23-10-13-27(14-11-23)38(42)43)18-28-33(39)36-35(41)37(34(28)40)21-24-12-15-29(46-16-6-2)30(19-24)44-7-3/h5,10-15,17-20H,1,6-9,16,21-22H2,2-4H3,(H,36,39,41)/b28-18+.

What are the key properties of (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 643.69 g/mol, XLogP of 6.15, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126201504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).