ethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate

C20H18FNO3 — CID 70142267

IUPACethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate
SMILESCCOC(=O)CCC1OCc2cc(-c3ccc(F)cc3)c(C#N)cc21
InChIInChI=1S/C20H18FNO3/c1-2-24-20(23)8-7-19-18-9-14(11-22)17(10-15(18)12-25-19)13-3-5-16(21)6-4-13/h3-6,9-10,19H,2,7-8,12H2,1H3
InChIKeyHCUBXIJKVYIXLE-UHFFFAOYSA-N
MW339.37 g/mol
LogP4.28
Rot. Bonds5

About ethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate

ethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate (PubChem CID 70142267) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is ethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate
PubChem CID70142267
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Nameethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate
SMILESCCOC(=O)CCC1OCc2cc(-c3ccc(F)cc3)c(C#N)cc21
InChIInChI=1S/C20H18FNO3/c1-2-24-20(23)8-7-19-18-9-14(11-22)17(10-15(18)12-25-19)13-3-5-16(21)6-4-13/h3-6,9-10,19H,2,7-8,12H2,1H3
InChIKeyHCUBXIJKVYIXLE-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate?
The IUPAC name of ethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate (CID 70142267) is ethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate?
The canonical SMILES for ethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate is CCOC(=O)CCC1OCc2cc(-c3ccc(F)cc3)c(C#N)cc21.
What is the InChIKey of ethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate?
The InChIKey is HCUBXIJKVYIXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-2-24-20(23)8-7-19-18-9-14(11-22)17(10-15(18)12-25-19)13-3-5-16(21)6-4-13/h3-6,9-10,19H,2,7-8,12H2,1H3.
What are the key properties of ethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate?
ethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate has a molecular weight of 339.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate is sourced from PubChem (CID 70142267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).