4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile

C22H19NO2 — CID 73353496

IUPAC4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile
SMILESCCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccc(C#N)cc1
InChIInChI=1S/C22H19NO2/c1-2-22-13-12-18(25-22)19(21(24)17-6-4-3-5-7-17)20(22)16-10-8-15(14-23)9-11-16/h3-13,18-20H,2H2,1H3
InChIKeyLJFJLKGIGRLQPI-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.26
Rot. Bonds4

About 4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile

4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile (PubChem CID 73353496) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile
PubChem CID73353496
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile
SMILESCCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccc(C#N)cc1
InChIInChI=1S/C22H19NO2/c1-2-22-13-12-18(25-22)19(21(24)17-6-4-3-5-7-17)20(22)16-10-8-15(14-23)9-11-16/h3-13,18-20H,2H2,1H3
InChIKeyLJFJLKGIGRLQPI-UHFFFAOYSA-N
XLogP4.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile?
The IUPAC name of 4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile (CID 73353496) is 4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile.
What is the SMILES notation for 4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile?
The canonical SMILES for 4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile is CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccc(C#N)cc1.
What is the InChIKey of 4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile?
The InChIKey is LJFJLKGIGRLQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2/c1-2-22-13-12-18(25-22)19(21(24)17-6-4-3-5-7-17)20(22)16-10-8-15(14-23)9-11-16/h3-13,18-20H,2H2,1H3.
What are the key properties of 4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile?
4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile has a molecular weight of 329.40 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzoyl-1-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)benzonitrile is sourced from PubChem (CID 73353496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).