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

C27H33NO4 — CID 157357378

IUPAC4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCOc1cc(C)c(C=C2C(=O)C3CCN2CC3)c(C)c1.COc1cc(C)c(C=O)c(C)c1
InChIInChI=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
InChIKeyBIGAYTIXYRYJCP-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.07
Rot. Bonds4

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 Name4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID157357378
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCOc1cc(C)c(C=C2C(=O)C3CCN2CC3)c(C)c1.COc1cc(C)c(C=O)c(C)c1
InChIInChI=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
InChIKeyBIGAYTIXYRYJCP-UHFFFAOYSA-N
XLogP5.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).