(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

C26H26ClN3O4 — CID 99887777

About (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 99887777) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 99887777
• Molecular Formula: C26H26ClN3O4
• Molecular Weight: 479.96 g/mol
• Exact Mass: 479.16
• IUPAC Name: (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc4c(cc3Cl)N(C)C(C)(C)C=C4C)C2=O)cc1
• InChI: InChI=1S/C26H26ClN3O4/c1-6-34-18-9-7-17(8-10-18)30-24(32)20(23(31)28-25(30)33)12-16-11-19-15(2)14-26(3,4)29(5)22(19)13-21(16)27/h7-14H,6H2,1-5H3,(H,28,31,33)/b20-12+
• InChIKey: WBBFDPWTLWBJGG-UDWIEESQSA-N
• XLogP: 5.04
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.96
LogP ≤ 5	5.04
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': 'anil_di_alk_B(251)', '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 (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 99887777) is (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc4c(cc3Cl)N(C)C(C)(C)C=C4C)C2=O)cc1.

What is the InChIKey of (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is WBBFDPWTLWBJGG-UDWIEESQSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-6-34-18-9-7-17(8-10-18)30-24(32)20(23(31)28-25(30)33)12-16-11-19-15(2)14-26(3,4)29(5)22(19)13-21(16)27/h7-14H,6H2,1-5H3,(H,28,31,33)/b20-12+.

What are the key properties of (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 479.96 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 99887777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).