ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate

C12H11FO4 — CID 125113100

IUPACethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC(=O)c2cc(F)ccc21
InChIInChI=1S/C12H11FO4/c1-2-16-11(14)6-10-8-4-3-7(13)5-9(8)12(15)17-10/h3-5,10H,2,6H2,1H3/t10-/m0/s1
InChIKeyYSXOALOJQGYAAF-JTQLQIEISA-N
MW238.21 g/mol
LogP1.99
Rot. Bonds3

About ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate

ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate (PubChem CID 125113100) has the molecular formula C12H11FO4 and a molecular weight of 238.21 g/mol. Its IUPAC name is ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate
PubChem CID125113100
Molecular FormulaC12H11FO4
Molecular Weight238.21 g/mol
Exact Mass238.06
IUPAC Nameethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC(=O)c2cc(F)ccc21
InChIInChI=1S/C12H11FO4/c1-2-16-11(14)6-10-8-4-3-7(13)5-9(8)12(15)17-10/h3-5,10H,2,6H2,1H3/t10-/m0/s1
InChIKeyYSXOALOJQGYAAF-JTQLQIEISA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate (CID 125113100) is ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate is CCOC(=O)C[C@@H]1OC(=O)c2cc(F)ccc21.
What is the InChIKey of ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate?
The InChIKey is YSXOALOJQGYAAF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11FO4/c1-2-16-11(14)6-10-8-4-3-7(13)5-9(8)12(15)17-10/h3-5,10H,2,6H2,1H3/t10-/m0/s1.
What are the key properties of ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate?
ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate has a molecular weight of 238.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate is sourced from PubChem (CID 125113100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).