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

C23H12F2O4 — CID 70981726

IUPAC3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1cc2c(C#Cc3cc(F)cc(F)c3)c(-c3ccccc3)oc2cc1O
InChIInChI=1S/C23H12F2O4/c24-15-8-13(9-16(25)10-15)6-7-17-18-11-19(23(27)28)20(26)12-21(18)29-22(17)14-4-2-1-3-5-14/h1-5,8-12,26H,(H,27,28)
InChIKeyQRYRNLXHTNVLET-UHFFFAOYSA-N
MW390.34 g/mol
LogP5.18
Rot. Bonds2

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

3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid (PubChem CID 70981726) has the molecular formula C23H12F2O4 and a molecular weight of 390.34 g/mol. Its IUPAC name is 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid
PubChem CID70981726
Molecular FormulaC23H12F2O4
Molecular Weight390.34 g/mol
Exact Mass390.07
IUPAC Name3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1cc2c(C#Cc3cc(F)cc(F)c3)c(-c3ccccc3)oc2cc1O
InChIInChI=1S/C23H12F2O4/c24-15-8-13(9-16(25)10-15)6-7-17-18-11-19(23(27)28)20(26)12-21(18)29-22(17)14-4-2-1-3-5-14/h1-5,8-12,26H,(H,27,28)
InChIKeyQRYRNLXHTNVLET-UHFFFAOYSA-N
XLogP5.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.34
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-2-[4-(2-oxopropoxy)phenyl]-3-(2-phenylethynyl)-1-benzofuran-5-carboxylic acid
CID 90244874
6-hydroxy-2-phenyl-3-(2-phenylethyl)-1-benzofuran-5-carboxylic acid
CID 90244877
3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid
CID 70983258
3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-2-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]-1-benzofuran-5-carboxylic acid
CID 71734765
3-hydroxytriphenylene-2-carboxylic acid
CID 18963666
3,6,7-trihydroxy-2-phenylchromen-4-one
CID 141151974
2-phenyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran
CID 138393025
7-methyl-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-ol
CID 132942174
2,5-dihydroxy-4-phenylbenzoic acid
CID 154086756
2-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 101430061
3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid
CID 174523779
6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867230

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid (CID 70981726) is 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid is O=C(O)c1cc2c(C#Cc3cc(F)cc(F)c3)c(-c3ccccc3)oc2cc1O.
What is the InChIKey of 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid?
The InChIKey is QRYRNLXHTNVLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F2O4/c24-15-8-13(9-16(25)10-15)6-7-17-18-11-19(23(27)28)20(26)12-21(18)29-22(17)14-4-2-1-3-5-14/h1-5,8-12,26H,(H,27,28).
What are the key properties of 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid?
3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid has a molecular weight of 390.34 g/mol, XLogP of 5.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 70981726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).