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

C22H20ClIN2O5 — CID 4016243

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

5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 4016243) has the molecular formula C22H20ClIN2O5 and a molecular weight of 554.77 g/mol. Its IUPAC name is 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 4016243
• Molecular Formula: C22H20ClIN2O5
• Molecular Weight: 554.77 g/mol
• Exact Mass: 554.01
• IUPAC Name: 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(I)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C22H20ClIN2O5/c1-4-30-18-11-14(9-16-20(27)25(2)22(29)26(3)21(16)28)10-17(24)19(18)31-12-13-5-7-15(23)8-6-13/h5-11H,4,12H2,1-3H3
• InChIKey: CNMVXLJQZIUQIV-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.77
LogP ≤ 5	4.36
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-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 4016243) is 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(I)c1OCc1ccc(Cl)cc1.

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

The InChIKey is CNMVXLJQZIUQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClIN2O5/c1-4-30-18-11-14(9-16-20(27)25(2)22(29)26(3)21(16)28)10-17(24)19(18)31-12-13-5-7-15(23)8-6-13/h5-11H,4,12H2,1-3H3.

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

5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 554.77 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4016243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).