ethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate

C20H18FNO3 — CID 22561311

IUPACethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate
SMILESCCOC(=O)CCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C20H18FNO3/c1-2-24-19(23)9-10-20(16-4-6-17(21)7-5-16)18-8-3-14(12-22)11-15(18)13-25-20/h3-8,11H,2,9-10,13H2,1H3
InChIKeyAEGCGFWABZUMPW-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.81
Rot. Bonds5

About ethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate

ethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate (PubChem CID 22561311) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is ethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate
PubChem CID22561311
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Nameethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate
SMILESCCOC(=O)CCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C20H18FNO3/c1-2-24-19(23)9-10-20(16-4-6-17(21)7-5-16)18-8-3-14(12-22)11-15(18)13-25-20/h3-8,11H,2,9-10,13H2,1H3
InChIKeyAEGCGFWABZUMPW-UHFFFAOYSA-N
XLogP3.81
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate?
The IUPAC name of ethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate (CID 22561311) is ethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate?
The canonical SMILES for ethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate is CCOC(=O)CCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.
What is the InChIKey of ethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate?
The InChIKey is AEGCGFWABZUMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-2-24-19(23)9-10-20(16-4-6-17(21)7-5-16)18-8-3-14(12-22)11-15(18)13-25-20/h3-8,11H,2,9-10,13H2,1H3.
What are the key properties of ethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate?
ethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate has a molecular weight of 339.37 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoate is sourced from PubChem (CID 22561311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).