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

C24H11Cl2F3O5 — CID 71734672

IUPAC3-[2-(3,4-dichlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1cc2c(C#Cc3ccc(Cl)c(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)oc2cc1O
InChIInChI=1S/C24H11Cl2F3O5/c25-18-8-2-12(9-19(18)26)1-7-15-16-10-17(23(31)32)20(30)11-21(16)33-22(15)13-3-5-14(6-4-13)34-24(27,28)29/h2-6,8-11,30H,(H,31,32)
InChIKeyHRJZQYKXWXVHCF-UHFFFAOYSA-N
MW507.25 g/mol
LogP7.11
Rot. Bonds3

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

3-[2-(3,4-dichlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid (PubChem CID 71734672) has the molecular formula C24H11Cl2F3O5 and a molecular weight of 507.25 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid
PubChem CID71734672
Molecular FormulaC24H11Cl2F3O5
Molecular Weight507.25 g/mol
Exact Mass505.99
IUPAC Name3-[2-(3,4-dichlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1cc2c(C#Cc3ccc(Cl)c(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)oc2cc1O
InChIInChI=1S/C24H11Cl2F3O5/c25-18-8-2-12(9-19(18)26)1-7-15-16-10-17(23(31)32)20(30)11-21(16)33-22(15)13-3-5-14(6-4-13)34-24(27,28)29/h2-6,8-11,30H,(H,31,32)
InChIKeyHRJZQYKXWXVHCF-UHFFFAOYSA-N
XLogP7.11
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.25
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(3,4-dichlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-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 3-[2-(3,4-dichlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid (CID 71734672) is 3-[2-(3,4-dichlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid is O=C(O)c1cc2c(C#Cc3ccc(Cl)c(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)oc2cc1O.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid?
The InChIKey is HRJZQYKXWXVHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11Cl2F3O5/c25-18-8-2-12(9-19(18)26)1-7-15-16-10-17(23(31)32)20(30)11-21(16)33-22(15)13-3-5-14(6-4-13)34-24(27,28)29/h2-6,8-11,30H,(H,31,32).
What are the key properties of 3-[2-(3,4-dichlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid?
3-[2-(3,4-dichlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid has a molecular weight of 507.25 g/mol, XLogP of 7.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)ethynyl]-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 71734672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).