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

C24H13F3O4 — CID 70981706

IUPAC6-hydroxy-2-phenyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1cc2c(C#Cc3cccc(C(F)(F)F)c3)c(-c3ccccc3)oc2cc1O
InChIInChI=1S/C24H13F3O4/c25-24(26,27)16-8-4-5-14(11-16)9-10-17-18-12-19(23(29)30)20(28)13-21(18)31-22(17)15-6-2-1-3-7-15/h1-8,11-13,28H,(H,29,30)
InChIKeyBEVZTTHCKAIJNU-UHFFFAOYSA-N
MW422.36 g/mol
LogP5.92
Rot. Bonds2

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

6-hydroxy-2-phenyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid (PubChem CID 70981706) has the molecular formula C24H13F3O4 and a molecular weight of 422.36 g/mol. Its IUPAC name is 6-hydroxy-2-phenyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-2-phenyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid
PubChem CID70981706
Molecular FormulaC24H13F3O4
Molecular Weight422.36 g/mol
Exact Mass422.08
IUPAC Name6-hydroxy-2-phenyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1cc2c(C#Cc3cccc(C(F)(F)F)c3)c(-c3ccccc3)oc2cc1O
InChIInChI=1S/C24H13F3O4/c25-24(26,27)16-8-4-5-14(11-16)9-10-17-18-12-19(23(29)30)20(28)13-21(18)31-22(17)15-6-2-1-3-7-15/h1-8,11-13,28H,(H,29,30)
InChIKeyBEVZTTHCKAIJNU-UHFFFAOYSA-N
XLogP5.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 55.92
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 6-hydroxy-2-phenyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid?
The IUPAC name of 6-hydroxy-2-phenyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid (CID 70981706) is 6-hydroxy-2-phenyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-2-phenyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-2-phenyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid is O=C(O)c1cc2c(C#Cc3cccc(C(F)(F)F)c3)c(-c3ccccc3)oc2cc1O.
What is the InChIKey of 6-hydroxy-2-phenyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid?
The InChIKey is BEVZTTHCKAIJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3O4/c25-24(26,27)16-8-4-5-14(11-16)9-10-17-18-12-19(23(29)30)20(28)13-21(18)31-22(17)15-6-2-1-3-7-15/h1-8,11-13,28H,(H,29,30).
What are the key properties of 6-hydroxy-2-phenyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid?
6-hydroxy-2-phenyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid has a molecular weight of 422.36 g/mol, XLogP of 5.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-phenyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 70981706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).