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

C23H13ClO4 — CID 71561687

IUPAC3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1cc2c(C#Cc3cccc(Cl)c3)c(-c3ccccc3)oc2cc1O
InChIInChI=1S/C23H13ClO4/c24-16-8-4-5-14(11-16)9-10-17-18-12-19(23(26)27)20(25)13-21(18)28-22(17)15-6-2-1-3-7-15/h1-8,11-13,25H,(H,26,27)
InChIKeyHGVQYZBTBWAEFA-UHFFFAOYSA-N
MW388.81 g/mol
LogP5.56
Rot. Bonds2

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

3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid (PubChem CID 71561687) has the molecular formula C23H13ClO4 and a molecular weight of 388.81 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid
PubChem CID71561687
Molecular FormulaC23H13ClO4
Molecular Weight388.81 g/mol
Exact Mass388.05
IUPAC Name3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1cc2c(C#Cc3cccc(Cl)c3)c(-c3ccccc3)oc2cc1O
InChIInChI=1S/C23H13ClO4/c24-16-8-4-5-14(11-16)9-10-17-18-12-19(23(26)27)20(25)13-21(18)28-22(17)15-6-2-1-3-7-15/h1-8,11-13,25H,(H,26,27)
InChIKeyHGVQYZBTBWAEFA-UHFFFAOYSA-N
XLogP5.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.81
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenyl-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid (CID 71561687) is 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid is O=C(O)c1cc2c(C#Cc3cccc(Cl)c3)c(-c3ccccc3)oc2cc1O.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid?
The InChIKey is HGVQYZBTBWAEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClO4/c24-16-8-4-5-14(11-16)9-10-17-18-12-19(23(26)27)20(25)13-21(18)28-22(17)15-6-2-1-3-7-15/h1-8,11-13,25H,(H,26,27).
What are the key properties of 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid?
3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid has a molecular weight of 388.81 g/mol, XLogP of 5.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 71561687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).