4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid

C19H16FNO3 — CID 71587640

IUPAC4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid
SMILESN#Cc1ccc2c(c1)COC2(CCCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C19H16FNO3/c20-16-6-4-15(5-7-16)19(9-1-2-18(22)23)17-8-3-13(11-21)10-14(17)12-24-19/h3-8,10H,1-2,9,12H2,(H,22,23)
InChIKeyFOGQYQBNBJEREZ-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.73
Rot. Bonds5

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

4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid (PubChem CID 71587640) has the molecular formula C19H16FNO3 and a molecular weight of 325.34 g/mol. Its IUPAC name is 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid
PubChem CID71587640
Molecular FormulaC19H16FNO3
Molecular Weight325.34 g/mol
Exact Mass325.11
IUPAC Name4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid
SMILESN#Cc1ccc2c(c1)COC2(CCCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C19H16FNO3/c20-16-6-4-15(5-7-16)19(9-1-2-18(22)23)17-8-3-13(11-21)10-14(17)12-24-19/h3-8,10H,1-2,9,12H2,(H,22,23)
InChIKeyFOGQYQBNBJEREZ-UHFFFAOYSA-N
XLogP3.73
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Citalopram aldehyde
CID 9944000
Citalopram propionic acid
CID 10403174
(S)-Didemethylamino Citalopram Carboxylic Acid
CID 11312947
1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile
CID 164676737
1-(4-Fluorophenyl)-1-(3-hydroxypropyl)-1,3-dihydro-5-isobenzofurancarbonitrile
CID 9835846
(1S)-1-(4-fluorophenyl)-1-(3-oxopropyl)-3H-2-benzofuran-5-carbonitrile
CID 11162230
1-(4-Fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarbonitrile
CID 18761817
1-[2-(Ethoxycarbonyl)ethyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile
CID 22561311
1-(4-Fluorophenyl)-1-formyl-1,3-dihydro-5-isobenzofurancarbonitrile
CID 22561313
Methyl 2'-cyano-4'-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)biphenyl-3-carboxylate
CID 58188274
6-(4-fluorophenyl)-3-oxo-1H-2-benzofuran-5-carbonitrile
CID 69968549
Ethyl 3-[6-cyano-5-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate
CID 70142267

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid?
The IUPAC name of 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid (CID 71587640) is 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid?
The canonical SMILES for 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid is N#Cc1ccc2c(c1)COC2(CCCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid?
The InChIKey is FOGQYQBNBJEREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO3/c20-16-6-4-15(5-7-16)19(9-1-2-18(22)23)17-8-3-13(11-21)10-14(17)12-24-19/h3-8,10H,1-2,9,12H2,(H,22,23).
What are the key properties of 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid?
4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid has a molecular weight of 325.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid is sourced from PubChem (CID 71587640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).