6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid

C26H18O6 — CID 90244874

IUPAC6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid
SMILESCC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2ccccc2)cc1
InChIInChI=1S/C26H18O6/c1-16(27)15-31-19-10-8-18(9-11-19)25-20(12-7-17-5-3-2-4-6-17)21-13-22(26(29)30)23(28)14-24(21)32-25/h2-6,8-11,13-14,28H,15H2,1H3,(H,29,30)
InChIKeySFLDBFPQYSKSTH-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.87
Rot. Bonds5

About 6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid

6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid (PubChem CID 90244874) has the molecular formula C26H18O6 and a molecular weight of 426.42 g/mol. Its IUPAC name is 6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid
PubChem CID90244874
Molecular FormulaC26H18O6
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid
SMILESCC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2ccccc2)cc1
InChIInChI=1S/C26H18O6/c1-16(27)15-31-19-10-8-18(9-11-19)25-20(12-7-17-5-3-2-4-6-17)21-13-22(26(29)30)23(28)14-24(21)32-25/h2-6,8-11,13-14,28H,15H2,1H3,(H,29,30)
InChIKeySFLDBFPQYSKSTH-UHFFFAOYSA-N
XLogP4.87
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid?
The IUPAC name of 6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid (CID 90244874) is 6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid is CC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2ccccc2)cc1.
What is the InChIKey of 6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid?
The InChIKey is SFLDBFPQYSKSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O6/c1-16(27)15-31-19-10-8-18(9-11-19)25-20(12-7-17-5-3-2-4-6-17)21-13-22(26(29)30)23(28)14-24(21)32-25/h2-6,8-11,13-14,28H,15H2,1H3,(H,29,30).
What are the key properties of 6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid?
6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid has a molecular weight of 426.42 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 90244874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).