diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate

C15H15FO5 — CID 114732709

IUPACdiethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc2cc(F)ccc2o1
InChIInChI=1S/C15H15FO5/c1-3-19-14(17)13(15(18)20-4-2)12-8-9-7-10(16)5-6-11(9)21-12/h5-8,13H,3-4H2,1-2H3
InChIKeyRYLFYVJRXYTJLX-UHFFFAOYSA-N
MW294.28 g/mol
LogP2.78
Rot. Bonds5

About diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate

diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate (PubChem CID 114732709) has the molecular formula C15H15FO5 and a molecular weight of 294.28 g/mol. Its IUPAC name is diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate
PubChem CID114732709
Molecular FormulaC15H15FO5
Molecular Weight294.28 g/mol
Exact Mass294.09
IUPAC Namediethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc2cc(F)ccc2o1
InChIInChI=1S/C15H15FO5/c1-3-19-14(17)13(15(18)20-4-2)12-8-9-7-10(16)5-6-11(9)21-12/h5-8,13H,3-4H2,1-2H3
InChIKeyRYLFYVJRXYTJLX-UHFFFAOYSA-N
XLogP2.78
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone
CID 114725706
ethyl 3-(5-fluoro-1-benzofuran-2-yl)propanoate
CID 114732712
2-ethoxy-1-(5-fluoro-1-benzofuran-2-yl)-2-methylpropan-1-amine
CID 114731292
1-(5-fluoro-1-benzofuran-2-yl)propan-1-one
CID 65426130
1-(5-fluoro-1-benzofuran-2-yl)decan-1-amine
CID 105046157
2-ethyl-1-(5-fluoro-1-benzofuran-2-yl)butan-1-amine
CID 105046223
1-(5-fluoro-1-benzofuran-2-yl)-2-methoxyethanamine
CID 114728098
[2-ethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethyl]hydrazine
CID 105235462
1-(5-fluoro-1-benzofuran-2-yl)propylhydrazine
CID 105201183
1-(5-fluoro-1-benzofuran-2-yl)-2-(2-methoxyethoxy)ethanamine
CID 114032995
[1-(5-fluoro-1-benzofuran-2-yl)-2-propylpentyl]hydrazine
CID 105338630
4-ethoxy-1-(5-fluoro-1-benzofuran-2-yl)butan-1-ol
CID 105129637

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate?
The IUPAC name of diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate (CID 114732709) is diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cc2cc(F)ccc2o1.
What is the InChIKey of diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate?
The InChIKey is RYLFYVJRXYTJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO5/c1-3-19-14(17)13(15(18)20-4-2)12-8-9-7-10(16)5-6-11(9)21-12/h5-8,13H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate?
diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate has a molecular weight of 294.28 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate is sourced from PubChem (CID 114732709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).