(5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C27H20BrFN2O7 — CID 124532027

About (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124532027) has the molecular formula C27H20BrFN2O7 and a molecular weight of 583.37 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124532027
• Molecular Formula: C27H20BrFN2O7
• Molecular Weight: 583.37 g/mol
• Exact Mass: 582.04
• IUPAC Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)cc1OCc1ccccc1F
• InChI: InChI=1S/C27H20BrFN2O7/c1-2-35-22-10-16(19(28)12-24(22)36-13-15-5-3-4-6-20(15)29)9-18-25(32)30-27(34)31(26(18)33)17-7-8-21-23(11-17)38-14-37-21/h3-12H,2,13-14H2,1H3,(H,30,32,34)/b18-9+
• InChIKey: XJJAHUURENQDHF-GIJQJNRQSA-N
• XLogP: 4.96
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.37
LogP ≤ 5	4.96
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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124532027) is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)cc1OCc1ccccc1F.

What is the InChIKey of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is XJJAHUURENQDHF-GIJQJNRQSA-N. The full InChI is InChI=1S/C27H20BrFN2O7/c1-2-35-22-10-16(19(28)12-24(22)36-13-15-5-3-4-6-20(15)29)9-18-25(32)30-27(34)31(26(18)33)17-7-8-21-23(11-17)38-14-37-21/h3-12H,2,13-14H2,1H3,(H,30,32,34)/b18-9+.

What are the key properties of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 583.37 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).