(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C22H17IN2O5 — CID 2267404

About (5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2267404) has the molecular formula C22H17IN2O5 and a molecular weight of 516.29 g/mol. Its IUPAC name is (5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 2267404
• Molecular Formula: C22H17IN2O5
• Molecular Weight: 516.29 g/mol
• Exact Mass: 516.02
• IUPAC Name: (5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC
• InChI: InChI=1S/C22H17IN2O5/c1-4-9-30-19-17(23)11-14(12-18(19)29-3)10-16-20(26)24-22(28)25(21(16)27)15-7-5-13(2)6-8-15/h1,5-8,10-12H,9H2,2-3H3,(H,24,26,28)/b16-10+
• InChIKey: KRFQIDBUXLRMDR-MHWRWJLKSA-N
• XLogP: 3.29
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.29
LogP ≤ 5	3.29
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 2267404) is (5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC.

What is the InChIKey of (5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is KRFQIDBUXLRMDR-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H17IN2O5/c1-4-9-30-19-17(23)11-14(12-18(19)29-3)10-16-20(26)24-22(28)25(21(16)27)15-7-5-13(2)6-8-15/h1,5-8,10-12H,9H2,2-3H3,(H,24,26,28)/b16-10+.

What are the key properties of (5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 516.29 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2267404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).