4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C27H33NO4 — CID 157357378

About 4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 157357378) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

• Compound Name: 4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
• PubChem CID: 157357378
• Molecular Formula: C27H33NO4
• Molecular Weight: 435.56 g/mol
• Exact Mass: 435.24
• IUPAC Name: 4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
• SMILES: COc1cc(C)c(C=C2C(=O)C3CCN2CC3)c(C)c1.COc1cc(C)c(C=O)c(C)c1
• InChI: InChI=1S/C17H21NO2.C10H12O2/c1-11-8-14(20-3)9-12(2)15(11)10-16-17(19)13-4-6-18(16)7-5-13;1-7-4-9(12-3)5-8(2)10(7)6-11/h8-10,13H,4-7H2,1-3H3;4-6H,1-3H3
• InChIKey: BIGAYTIXYRYJCP-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?

The IUPAC name of 4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 157357378) is 4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

What is the SMILES notation for 4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?

The canonical SMILES for 4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is COc1cc(C)c(C=C2C(=O)C3CCN2CC3)c(C)c1.COc1cc(C)c(C=O)c(C)c1.

What is the InChIKey of 4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?

The InChIKey is BIGAYTIXYRYJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2.C10H12O2/c1-11-8-14(20-3)9-12(2)15(11)10-16-17(19)13-4-6-18(16)7-5-13;1-7-4-9(12-3)5-8(2)10(7)6-11/h8-10,13H,4-7H2,1-3H3;4-6H,1-3H3.

What are the key properties of 4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?

4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 435.56 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 157357378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).