5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C26H29NO4 — CID 168599526

About 5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599526) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 168599526
• Molecular Formula: C26H29NO4
• Molecular Weight: 419.52 g/mol
• Exact Mass: 419.21
• IUPAC Name: 5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• SMILES: CC1CC(C)(C)N(Cc2ccccc2)c2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc21
• InChI: InChI=1S/C26H29NO4/c1-17-15-25(2,3)27(16-18-9-7-6-8-10-18)22-12-11-19(13-20(17)22)14-21-23(28)30-26(4,5)31-24(21)29/h6-14,17H,15-16H2,1-5H3
• InChIKey: OBNVWSSLMXFJEZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.52
LogP ≤ 5	5.20
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': '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 5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The IUPAC name of 5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599526) is 5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

What is the SMILES notation for 5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The canonical SMILES for 5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1CC(C)(C)N(Cc2ccccc2)c2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc21.

What is the InChIKey of 5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The InChIKey is OBNVWSSLMXFJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-17-15-25(2,3)27(16-18-9-7-6-8-10-18)22-12-11-19(13-20(17)22)14-21-23(28)30-26(4,5)31-24(21)29/h6-14,17H,15-16H2,1-5H3.

What are the key properties of 5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?

5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 419.52 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).