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

C18H14FNO3 — CID 11312947

IUPAC3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid
SMILESN#Cc1ccc2c(c1)CO[C@@]2(CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C18H14FNO3/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H,21,22)/t18-/m0/s1
InChIKeyJSYNRZJODZWUKX-SFHVURJKSA-N
MW311.31 g/mol
LogP3.34
Rot. Bonds4

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

3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid (PubChem CID 11312947) has the molecular formula C18H14FNO3 and a molecular weight of 311.31 g/mol. Its IUPAC name is 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid
PubChem CID11312947
Molecular FormulaC18H14FNO3
Molecular Weight311.31 g/mol
Exact Mass311.10
IUPAC Name3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid
SMILESN#Cc1ccc2c(c1)CO[C@@]2(CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C18H14FNO3/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H,21,22)/t18-/m0/s1
InChIKeyJSYNRZJODZWUKX-SFHVURJKSA-N
XLogP3.34
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid?
The IUPAC name of 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid (CID 11312947) is 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid?
The canonical SMILES for 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid is N#Cc1ccc2c(c1)CO[C@@]2(CCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid?
The InChIKey is JSYNRZJODZWUKX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H14FNO3/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H,21,22)/t18-/m0/s1.
What are the key properties of 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid?
3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid has a molecular weight of 311.31 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid is sourced from PubChem (CID 11312947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).