(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

C21H19IN2O5 — CID 21377449

About (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21377449) has the molecular formula C21H19IN2O5 and a molecular weight of 506.30 g/mol. Its IUPAC name is (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 21377449
• Molecular Formula: C21H19IN2O5
• Molecular Weight: 506.30 g/mol
• Exact Mass: 506.03
• IUPAC Name: (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC
• InChI: InChI=1S/C21H19IN2O5/c1-4-29-18-15(22)10-13(11-17(18)28-3)9-14-19(25)23-21(27)24(20(14)26)16-8-6-5-7-12(16)2/h5-11H,4H2,1-3H3,(H,23,25,27)/b14-9-
• InChIKey: QPOSKUCDDKNITK-ZROIWOOFSA-N
• XLogP: 3.67
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.30
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
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 (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 21377449) is (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC.

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

The InChIKey is QPOSKUCDDKNITK-ZROIWOOFSA-N. The full InChI is InChI=1S/C21H19IN2O5/c1-4-29-18-15(22)10-13(11-17(18)28-3)9-14-19(25)23-21(27)24(20(14)26)16-8-6-5-7-12(16)2/h5-11H,4H2,1-3H3,(H,23,25,27)/b14-9-.

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

(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 506.30 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21377449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).