(5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C25H27BrN2O6 — CID 126144872

About (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

(5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126144872) has the molecular formula C25H27BrN2O6 and a molecular weight of 531.40 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126144872
• Molecular Formula: C25H27BrN2O6
• Molecular Weight: 531.40 g/mol
• Exact Mass: 530.11
• IUPAC Name: (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1Br
• InChI: InChI=1S/C25H27BrN2O6/c1-4-10-33-20-8-6-16(13-19(20)26)12-18-23(29)27-25(31)28(24(18)30)15-17-7-9-21(34-11-5-2)22(14-17)32-3/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,27,29,31)/b18-12+
• InChIKey: DZQSVAMLWCYGEE-LDADJPATSA-N
• XLogP: 4.70
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-5-[(3-bromo-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126144872) is (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1Br.

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

The InChIKey is DZQSVAMLWCYGEE-LDADJPATSA-N. The full InChI is InChI=1S/C25H27BrN2O6/c1-4-10-33-20-8-6-16(13-19(20)26)12-18-23(29)27-25(31)28(24(18)30)15-17-7-9-21(34-11-5-2)22(14-17)32-3/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,27,29,31)/b18-12+.

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

(5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 531.40 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126144872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).