4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C27H33NO4 — CID 158575252

IUPAC4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCCOc1ccc(C=C2C(=O)C3CCN2CC3)cc1.CCCOc1ccc(C=O)cc1
InChIInChI=1S/C17H21NO2.C10H12O2/c1-2-11-20-15-5-3-13(4-6-15)12-16-17(19)14-7-9-18(16)10-8-14;1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6,12,14H,2,7-11H2,1H3;3-6,8H,2,7H2,1H3
InChIKeyHSORBHNYJPBJQE-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.40
Rot. Bonds8

About 4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 158575252) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID158575252
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCCOc1ccc(C=C2C(=O)C3CCN2CC3)cc1.CCCOc1ccc(C=O)cc1
InChIInChI=1S/C17H21NO2.C10H12O2/c1-2-11-20-15-5-3-13(4-6-15)12-16-17(19)14-7-9-18(16)10-8-14;1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6,12,14H,2,7-11H2,1H3;3-6,8H,2,7H2,1H3
InChIKeyHSORBHNYJPBJQE-UHFFFAOYSA-N
XLogP5.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.40
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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Related Compounds

(2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539286
(2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110538620
(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540377
3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 161442493
(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540113
2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 86050903
(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 54606660
(2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535125
4-icosoxybenzaldehyde
CID 23127488
2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 171137617
(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539938
(2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110533030

Frequently Asked Questions

What is the IUPAC name of 4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 158575252) is 4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is CCCOc1ccc(C=C2C(=O)C3CCN2CC3)cc1.CCCOc1ccc(C=O)cc1.
What is the InChIKey of 4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is HSORBHNYJPBJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2.C10H12O2/c1-2-11-20-15-5-3-13(4-6-15)12-16-17(19)14-7-9-18(16)10-8-14;1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6,12,14H,2,7-11H2,1H3;3-6,8H,2,7H2,1H3.
What are the key properties of 4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 435.56 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 158575252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).