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

C24H13F3O5 — CID 70982811

IUPAC6-hydroxy-2-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1cc2c(C#Cc3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
InChIInChI=1S/C24H13F3O5/c25-24(26,27)32-16-9-6-14(7-10-16)8-11-17-18-12-19(23(29)30)20(28)13-21(18)31-22(17)15-4-2-1-3-5-15/h1-7,9-10,12-13,28H,(H,29,30)
InChIKeyCMOKPKRDZUEWNH-UHFFFAOYSA-N
MW438.36 g/mol
LogP5.80
Rot. Bonds3

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

6-hydroxy-2-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid (PubChem CID 70982811) has the molecular formula C24H13F3O5 and a molecular weight of 438.36 g/mol. Its IUPAC name is 6-hydroxy-2-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-2-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid
PubChem CID70982811
Molecular FormulaC24H13F3O5
Molecular Weight438.36 g/mol
Exact Mass438.07
IUPAC Name6-hydroxy-2-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1cc2c(C#Cc3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
InChIInChI=1S/C24H13F3O5/c25-24(26,27)32-16-9-6-14(7-10-16)8-11-17-18-12-19(23(29)30)20(28)13-21(18)31-22(17)15-4-2-1-3-5-15/h1-7,9-10,12-13,28H,(H,29,30)
InChIKeyCMOKPKRDZUEWNH-UHFFFAOYSA-N
XLogP5.80
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.36
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-hydroxy-2-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid?
The IUPAC name of 6-hydroxy-2-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid (CID 70982811) is 6-hydroxy-2-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-2-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-2-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid is O=C(O)c1cc2c(C#Cc3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O.
What is the InChIKey of 6-hydroxy-2-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid?
The InChIKey is CMOKPKRDZUEWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3O5/c25-24(26,27)32-16-9-6-14(7-10-16)8-11-17-18-12-19(23(29)30)20(28)13-21(18)31-22(17)15-4-2-1-3-5-15/h1-7,9-10,12-13,28H,(H,29,30).
What are the key properties of 6-hydroxy-2-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid?
6-hydroxy-2-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid has a molecular weight of 438.36 g/mol, XLogP of 5.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 70982811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).