(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C25H19BrN2O4 — CID 5499229

About (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5499229) has the molecular formula C25H19BrN2O4 and a molecular weight of 491.34 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 5499229
• Molecular Formula: C25H19BrN2O4
• Molecular Weight: 491.34 g/mol
• Exact Mass: 490.05
• IUPAC Name: (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)ccc3OCc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C25H19BrN2O4/c1-16-7-10-20(11-8-16)28-24(30)21(23(29)27-25(28)31)14-18-13-19(26)9-12-22(18)32-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,27,29,31)/b21-14-
• InChIKey: QTRLZRUHBFSYOD-STZFKDTASA-N
• XLogP: 5.00
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.34
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 5499229) is (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)ccc3OCc3ccccc3)C2=O)cc1.

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

The InChIKey is QTRLZRUHBFSYOD-STZFKDTASA-N. The full InChI is InChI=1S/C25H19BrN2O4/c1-16-7-10-20(11-8-16)28-24(30)21(23(29)27-25(28)31)14-18-13-19(26)9-12-22(18)32-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,27,29,31)/b21-14-.

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

(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 491.34 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5499229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).