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

C24H12ClF3O5 — CID 71734671

IUPAC3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1cc2c(C#Cc3cccc(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)oc2cc1O
InChIInChI=1S/C24H12ClF3O5/c25-15-3-1-2-13(10-15)4-9-17-18-11-19(23(30)31)20(29)12-21(18)32-22(17)14-5-7-16(8-6-14)33-24(26,27)28/h1-3,5-8,10-12,29H,(H,30,31)
InChIKeyPGCBSCVOXKRKBF-UHFFFAOYSA-N
MW472.80 g/mol
LogP6.46
Rot. Bonds3

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

3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid (PubChem CID 71734671) has the molecular formula C24H12ClF3O5 and a molecular weight of 472.80 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid
PubChem CID71734671
Molecular FormulaC24H12ClF3O5
Molecular Weight472.80 g/mol
Exact Mass472.03
IUPAC Name3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1cc2c(C#Cc3cccc(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)oc2cc1O
InChIInChI=1S/C24H12ClF3O5/c25-15-3-1-2-13(10-15)4-9-17-18-11-19(23(30)31)20(29)12-21(18)32-22(17)14-5-7-16(8-6-14)33-24(26,27)28/h1-3,5-8,10-12,29H,(H,30,31)
InChIKeyPGCBSCVOXKRKBF-UHFFFAOYSA-N
XLogP6.46
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid (CID 71734671) is 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid is O=C(O)c1cc2c(C#Cc3cccc(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)oc2cc1O.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid?
The InChIKey is PGCBSCVOXKRKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12ClF3O5/c25-15-3-1-2-13(10-15)4-9-17-18-11-19(23(30)31)20(29)12-21(18)32-22(17)14-5-7-16(8-6-14)33-24(26,27)28/h1-3,5-8,10-12,29H,(H,30,31).
What are the key properties of 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid?
3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid has a molecular weight of 472.80 g/mol, XLogP of 6.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 71734671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).