5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

C25H18Cl2N2O4 — CID 126054510

About 5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126054510) has the molecular formula C25H18Cl2N2O4 and a molecular weight of 481.34 g/mol. Its IUPAC name is 5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 126054510
• Molecular Formula: C25H18Cl2N2O4
• Molecular Weight: 481.34 g/mol
• Exact Mass: 480.06
• IUPAC Name: 5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1c(Cl)cc(Cl)cc1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O
• InChI: InChI=1S/C25H18Cl2N2O4/c1-2-33-22-16(13-17(26)15-21(22)27)14-20-23(30)28(18-9-5-3-6-10-18)25(32)29(24(20)31)19-11-7-4-8-12-19/h3-15H,2H2,1H3
• InChIKey: RGEIPUHDYWOTOA-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.34
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
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 5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 126054510) is 5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is CCOc1c(Cl)cc(Cl)cc1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O.

What is the InChIKey of 5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The InChIKey is RGEIPUHDYWOTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4/c1-2-33-22-16(13-17(26)15-21(22)27)14-20-23(30)28(18-9-5-3-6-10-18)25(32)29(24(20)31)19-11-7-4-8-12-19/h3-15H,2H2,1H3.

What are the key properties of 5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 481.34 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126054510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).