(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C24H15Br2ClN2O4 — CID 126048410

About (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126048410) has the molecular formula C24H15Br2ClN2O4 and a molecular weight of 590.66 g/mol. Its IUPAC name is (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126048410
• Molecular Formula: C24H15Br2ClN2O4
• Molecular Weight: 590.66 g/mol
• Exact Mass: 587.91
• IUPAC Name: (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1
• InChI: InChI=1S/C24H15Br2ClN2O4/c25-17-11-15(12-18(26)21(17)33-13-14-6-2-1-3-7-14)10-16-22(30)28-24(32)29(23(16)31)20-9-5-4-8-19(20)27/h1-12H,13H2,(H,28,30,32)/b16-10+
• InChIKey: LRQIMAGHBNJABK-MHWRWJLKSA-N
• XLogP: 6.11
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	6.11
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 (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126048410) is (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1.

What is the InChIKey of (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is LRQIMAGHBNJABK-MHWRWJLKSA-N. The full InChI is InChI=1S/C24H15Br2ClN2O4/c25-17-11-15(12-18(26)21(17)33-13-14-6-2-1-3-7-14)10-16-22(30)28-24(32)29(23(16)31)20-9-5-4-8-19(20)27/h1-12H,13H2,(H,28,30,32)/b16-10+.

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

(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 590.66 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126048410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).