(5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C23H16BrN3O7 — CID 56727961

About (5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 56727961) has the molecular formula C23H16BrN3O7 and a molecular weight of 526.30 g/mol. Its IUPAC name is (5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 56727961
• Molecular Formula: C23H16BrN3O7
• Molecular Weight: 526.30 g/mol
• Exact Mass: 525.02
• IUPAC Name: (5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H16BrN3O7/c1-2-33-15-7-9-17(19(12-15)27(31)32)20-10-8-16(34-20)11-18-21(28)25-23(30)26(22(18)29)14-5-3-13(24)4-6-14/h3-12H,2H2,1H3,(H,25,28,30)/b18-11-
• InChIKey: MQWYNHJJNBDACN-WQRHYEAKSA-N
• XLogP: 4.68
• TPSA: 131.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.30
LogP ≤ 5	4.68
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 56727961) is (5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)c([N+](=O)[O-])c1.

What is the InChIKey of (5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is MQWYNHJJNBDACN-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H16BrN3O7/c1-2-33-15-7-9-17(19(12-15)27(31)32)20-10-8-16(34-20)11-18-21(28)25-23(30)26(22(18)29)14-5-3-13(24)4-6-14/h3-12H,2H2,1H3,(H,25,28,30)/b18-11-.

What are the key properties of (5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 526.30 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 56727961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).