2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid

C14H13NO4 — CID 116986702

IUPAC2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid
SMILESCC(C(=O)O)c1c2c(c(C#N)c3c1OCC3)OCC2
InChIInChI=1S/C14H13NO4/c1-7(14(16)17)11-9-3-5-18-12(9)10(6-15)8-2-4-19-13(8)11/h7H,2-5H2,1H3,(H,16,17)
InChIKeyCKSVWYLCMIXWBI-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.62
Rot. Bonds2

About 2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid

2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid (PubChem CID 116986702) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid
PubChem CID116986702
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid
SMILESCC(C(=O)O)c1c2c(c(C#N)c3c1OCC3)OCC2
InChIInChI=1S/C14H13NO4/c1-7(14(16)17)11-9-3-5-18-12(9)10(6-15)8-2-4-19-13(8)11/h7H,2-5H2,1H3,(H,16,17)
InChIKeyCKSVWYLCMIXWBI-UHFFFAOYSA-N
XLogP1.62
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid?
The IUPAC name of 2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid (CID 116986702) is 2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid.
What is the SMILES notation for 2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid?
The canonical SMILES for 2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid is CC(C(=O)O)c1c2c(c(C#N)c3c1OCC3)OCC2.
What is the InChIKey of 2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid?
The InChIKey is CKSVWYLCMIXWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-7(14(16)17)11-9-3-5-18-12(9)10(6-15)8-2-4-19-13(8)11/h7H,2-5H2,1H3,(H,16,17).
What are the key properties of 2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid?
2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid is sourced from PubChem (CID 116986702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).