(5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C26H26ClN3O4 — CID 50868005

About (5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50868005) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is (5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50868005
• Molecular Formula: C26H26ClN3O4
• Molecular Weight: 479.96 g/mol
• Exact Mass: 479.16
• IUPAC Name: (5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCN1c2cc(OC)c(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C26H26ClN3O4/c1-6-29-21-13-22(34-5)16(11-19(21)15(2)14-26(29,3)4)12-20-23(31)28-25(33)30(24(20)32)18-9-7-17(27)8-10-18/h7-14H,6H2,1-5H3,(H,28,31,33)/b20-12-
• InChIKey: PBIULCSBZILTOD-NDENLUEZSA-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 (5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50868005) is (5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCN1c2cc(OC)c(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of (5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

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

What are the key properties of (5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-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 (5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50868005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).