5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

C32H24ClIN2O5 — CID 5050972

About 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 5050972) has the molecular formula C32H24ClIN2O5 and a molecular weight of 678.91 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 5050972
• Molecular Formula: C32H24ClIN2O5
• Molecular Weight: 678.91 g/mol
• Exact Mass: 678.04
• IUPAC Name: 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(I)c1OCc1ccccc1Cl
• InChI: InChI=1S/C32H24ClIN2O5/c1-2-40-28-19-21(18-27(34)29(28)41-20-22-11-9-10-16-26(22)33)17-25-30(37)35(23-12-5-3-6-13-23)32(39)36(31(25)38)24-14-7-4-8-15-24/h3-19H,2,20H2,1H3
• InChIKey: WFJYJFYXIJHFRS-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.91
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 5050972) is 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(I)c1OCc1ccccc1Cl.

What is the InChIKey of 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The InChIKey is WFJYJFYXIJHFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClIN2O5/c1-2-40-28-19-21(18-27(34)29(28)41-20-22-11-9-10-16-26(22)33)17-25-30(37)35(23-12-5-3-6-13-23)32(39)36(31(25)38)24-14-7-4-8-15-24/h3-19H,2,20H2,1H3.

What are the key properties of 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 678.91 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5050972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).