2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone

C14H15FO4 — CID 114725706

IUPAC2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone
SMILESCCOC(OCC)C(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C14H15FO4/c1-3-17-14(18-4-2)13(16)12-8-9-7-10(15)5-6-11(9)19-12/h5-8,14H,3-4H2,1-2H3
InChIKeyCEEMSGATJPEINM-UHFFFAOYSA-N
MW266.27 g/mol
LogP3.15
Rot. Bonds6

About 2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone

2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone (PubChem CID 114725706) has the molecular formula C14H15FO4 and a molecular weight of 266.27 g/mol. Its IUPAC name is 2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone.

Molecular Properties

Compound Name2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone
PubChem CID114725706
Molecular FormulaC14H15FO4
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Name2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone
SMILESCCOC(OCC)C(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C14H15FO4/c1-3-17-14(18-4-2)13(16)12-8-9-7-10(15)5-6-11(9)19-12/h5-8,14H,3-4H2,1-2H3
InChIKeyCEEMSGATJPEINM-UHFFFAOYSA-N
XLogP3.15
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(5-fluoro-1-benzofuran-2-yl)propan-1-one
CID 65426130
2,2-difluoro-1-(5-fluoro-1-benzofuran-2-yl)ethanone
CID 114726024
diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate
CID 114732709
2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one
CID 114736167
2-ethoxy-1-(5-fluoro-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 114726166
1-(5-fluoro-1-benzofuran-2-yl)-2-methyl-3-(methylamino)propan-1-one
CID 114736896
2-(aminomethyl)-1-(5-fluoro-1-benzofuran-2-yl)-4-methylpentan-1-one
CID 114737121
5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-1-benzofuran-2-carboxamide
CID 109388505
ethyl 3-(5-fluoro-1-benzofuran-2-yl)propanoate
CID 114732712
3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one
CID 114736778
2-(4-aminophenyl)-1-(5-fluoro-1-benzofuran-2-yl)ethanone
CID 114736180
(5-fluoro-1-benzofuran-2-yl)-(3-fluoro-5-methylphenyl)methanone
CID 114725891

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone?
The IUPAC name of 2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone (CID 114725706) is 2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone.
What is the SMILES notation for 2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone?
The canonical SMILES for 2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone is CCOC(OCC)C(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone?
The InChIKey is CEEMSGATJPEINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO4/c1-3-17-14(18-4-2)13(16)12-8-9-7-10(15)5-6-11(9)19-12/h5-8,14H,3-4H2,1-2H3.
What are the key properties of 2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone?
2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone has a molecular weight of 266.27 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 114725706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).