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

C26H19BrN2O7 — CID 124531826

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

(5E)-1-(1,3-benzodioxol-5-yl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124531826) has the molecular formula C26H19BrN2O7 and a molecular weight of 551.35 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-yl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124531826
• Molecular Formula: C26H19BrN2O7
• Molecular Weight: 551.35 g/mol
• Exact Mass: 550.04
• IUPAC Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C26H19BrN2O7/c1-33-22-11-16(10-19(27)23(22)34-13-15-5-3-2-4-6-15)9-18-24(30)28-26(32)29(25(18)31)17-7-8-20-21(12-17)36-14-35-20/h2-12H,13-14H2,1H3,(H,28,30,32)/b18-9+
• InChIKey: GOPQIQGQLWVWBY-GIJQJNRQSA-N
• XLogP: 4.43
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.35
LogP ≤ 5	4.43
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-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(1,3-benzodioxol-5-yl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 124531826) is (5E)-1-(1,3-benzodioxol-5-yl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(1,3-benzodioxol-5-yl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCc1ccccc1.

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

The InChIKey is GOPQIQGQLWVWBY-GIJQJNRQSA-N. The full InChI is InChI=1S/C26H19BrN2O7/c1-33-22-11-16(10-19(27)23(22)34-13-15-5-3-2-4-6-15)9-18-24(30)28-26(32)29(25(18)31)17-7-8-20-21(12-17)36-14-35-20/h2-12H,13-14H2,1H3,(H,28,30,32)/b18-9+.

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

(5E)-1-(1,3-benzodioxol-5-yl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 551.35 g/mol, XLogP of 4.43, 6 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-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124531826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).