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

C26H18BrFN2O7 — CID 124531927

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

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124531927) has the molecular formula C26H18BrFN2O7 and a molecular weight of 569.34 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124531927
• Molecular Formula: C26H18BrFN2O7
• Molecular Weight: 569.34 g/mol
• Exact Mass: 568.03
• IUPAC Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)cc1OCc1cccc(F)c1
• InChI: InChI=1S/C26H18BrFN2O7/c1-34-21-9-15(19(27)11-23(21)35-12-14-3-2-4-16(28)7-14)8-18-24(31)29-26(33)30(25(18)32)17-5-6-20-22(10-17)37-13-36-20/h2-11H,12-13H2,1H3,(H,29,31,33)/b18-8+
• InChIKey: GJNNSPNYESFLJD-QGMBQPNBSA-N
• XLogP: 4.57
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.34
LogP ≤ 5	4.57
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-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124531927) is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)cc1OCc1cccc(F)c1.

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

The InChIKey is GJNNSPNYESFLJD-QGMBQPNBSA-N. The full InChI is InChI=1S/C26H18BrFN2O7/c1-34-21-9-15(19(27)11-23(21)35-12-14-3-2-4-16(28)7-14)8-18-24(31)29-26(33)30(25(18)32)17-5-6-20-22(10-17)37-13-36-20/h2-11H,12-13H2,1H3,(H,29,31,33)/b18-8+.

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

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 569.34 g/mol, XLogP of 4.57, 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-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124531927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).