3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one

C16H23BFNO4 — CID 171111394

IUPAC3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one
SMILESCOCCn1cccc(C=C(F)B2OC(C)(C)C(C)(C)O2)c1=O
InChIInChI=1S/C16H23BFNO4/c1-15(2)16(3,4)23-17(22-15)13(18)11-12-7-6-8-19(14(12)20)9-10-21-5/h6-8,11H,9-10H2,1-5H3
InChIKeyIVQUFWHWDVEOFY-UHFFFAOYSA-N
MW323.17 g/mol
LogP2.44
Rot. Bonds5

About 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one

3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one (PubChem CID 171111394) has the molecular formula C16H23BFNO4 and a molecular weight of 323.17 g/mol. Its IUPAC name is 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one
PubChem CID171111394
Molecular FormulaC16H23BFNO4
Molecular Weight323.17 g/mol
Exact Mass323.17
IUPAC Name3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one
SMILESCOCCn1cccc(C=C(F)B2OC(C)(C)C(C)(C)O2)c1=O
InChIInChI=1S/C16H23BFNO4/c1-15(2)16(3,4)23-17(22-15)13(18)11-12-7-6-8-19(14(12)20)9-10-21-5/h6-8,11H,9-10H2,1-5H3
InChIKeyIVQUFWHWDVEOFY-UHFFFAOYSA-N
XLogP2.44
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one 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 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one?
The IUPAC name of 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one (CID 171111394) is 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one.
What is the SMILES notation for 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one?
The canonical SMILES for 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one is COCCn1cccc(C=C(F)B2OC(C)(C)C(C)(C)O2)c1=O.
What is the InChIKey of 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one?
The InChIKey is IVQUFWHWDVEOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BFNO4/c1-15(2)16(3,4)23-17(22-15)13(18)11-12-7-6-8-19(14(12)20)9-10-21-5/h6-8,11H,9-10H2,1-5H3.
What are the key properties of 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one?
3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one has a molecular weight of 323.17 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one is sourced from PubChem (CID 171111394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).