ethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate

C12H13FO4 — CID 117352699

IUPACethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc2c(c1F)CCO2
InChIInChI=1S/C12H13FO4/c1-2-16-12(15)11(14)8-3-4-9-7(10(8)13)5-6-17-9/h3-4,11,14H,2,5-6H2,1H3
InChIKeyDIRHCJUMNHTCOW-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.36
Rot. Bonds3

About ethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate

ethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate (PubChem CID 117352699) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate
PubChem CID117352699
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Nameethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc2c(c1F)CCO2
InChIInChI=1S/C12H13FO4/c1-2-16-12(15)11(14)8-3-4-9-7(10(8)13)5-6-17-9/h3-4,11,14H,2,5-6H2,1H3
InChIKeyDIRHCJUMNHTCOW-UHFFFAOYSA-N
XLogP1.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117356992
ethyl 2-(3-bromo-2-fluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117472831
ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117434344
ethyl 2-(3-fluoro-2-methoxy-4-methylphenyl)-2-hydroxyacetate
CID 117357394
ethyl 2-(3,4-dihydro-1H-isochromen-5-yl)-2-hydroxyacetate
CID 117344571
ethyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 141207282
ethyl 2-[2-(dimethylamino)-4-fluorophenyl]-2-hydroxyacetate
CID 117108833
1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)propan-2-one
CID 117284369
ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate
CID 117484723
ethyl 2-(3-chloro-4-fluoro-2-methoxyphenyl)-2-hydroxyacetate
CID 117411374
4-fluoro-2,3-dihydro-1-benzofuran-5-amine
CID 82373061
ethyl 2-hydroxy-2-(2,4,5-trifluoro-3-hydroxyphenyl)acetate
CID 117108858

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate (CID 117352699) is ethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate is CCOC(=O)C(O)c1ccc2c(c1F)CCO2.
What is the InChIKey of ethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate?
The InChIKey is DIRHCJUMNHTCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-2-16-12(15)11(14)8-3-4-9-7(10(8)13)5-6-17-9/h3-4,11,14H,2,5-6H2,1H3.
What are the key properties of ethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate?
ethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate has a molecular weight of 240.23 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate is sourced from PubChem (CID 117352699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).