(5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C26H19BrIN3O7 — CID 124601737

About (5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124601737) has the molecular formula C26H19BrIN3O7 and a molecular weight of 692.26 g/mol. Its IUPAC name is (5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124601737
• Molecular Formula: C26H19BrIN3O7
• Molecular Weight: 692.26 g/mol
• Exact Mass: 690.95
• IUPAC Name: (5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H19BrIN3O7/c1-2-37-22-13-16(12-21(28)23(22)38-14-15-3-7-19(8-4-15)31(35)36)11-20-24(32)29-26(34)30(25(20)33)18-9-5-17(27)6-10-18/h3-13H,2,14H2,1H3,(H,29,32,34)/b20-11+
• InChIKey: KBPITWFQXQDHIM-RGVLZGJSSA-N
• XLogP: 5.61
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.26
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124601737) is (5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is KBPITWFQXQDHIM-RGVLZGJSSA-N. The full InChI is InChI=1S/C26H19BrIN3O7/c1-2-37-22-13-16(12-21(28)23(22)38-14-15-3-7-19(8-4-15)31(35)36)11-20-24(32)29-26(34)30(25(20)33)18-9-5-17(27)6-10-18/h3-13H,2,14H2,1H3,(H,29,32,34)/b20-11+.

What are the key properties of (5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 692.26 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124601737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).