5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

C26H27BrN2O5 — CID 3498329

About 5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (PubChem CID 3498329) has the molecular formula C26H27BrN2O5 and a molecular weight of 527.42 g/mol. Its IUPAC name is 5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 3498329
• Molecular Formula: C26H27BrN2O5
• Molecular Weight: 527.42 g/mol
• Exact Mass: 526.11
• IUPAC Name: 5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(Br)c1OCc1cccc(C)c1
• InChI: InChI=1S/C26H27BrN2O5/c1-16-7-6-8-17(11-16)15-34-23-21(27)13-18(14-22(23)33-2)12-20-24(30)28-26(32)29(25(20)31)19-9-4-3-5-10-19/h6-8,11-14,19H,3-5,9-10,15H2,1-2H3,(H,28,30,32)
• InChIKey: JXCQIDXMNHZQAA-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (CID 3498329) is 5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(Br)c1OCc1cccc(C)c1.

What is the InChIKey of 5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?

The InChIKey is JXCQIDXMNHZQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O5/c1-16-7-6-8-17(11-16)15-34-23-21(27)13-18(14-22(23)33-2)12-20-24(30)28-26(32)29(25(20)31)19-9-4-3-5-10-19/h6-8,11-14,19H,3-5,9-10,15H2,1-2H3,(H,28,30,32).

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

5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 527.42 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3498329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).