4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one

C19H17F3O3 — CID 69109154

IUPAC4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCC(C)(C)c1ccc(-c2ccccc2)c2c1C(O)(C(F)(F)F)C(=O)O2
InChIInChI=1S/C19H17F3O3/c1-17(2,3)13-10-9-12(11-7-5-4-6-8-11)15-14(13)18(24,16(23)25-15)19(20,21)22/h4-10,24H,1-3H3
InChIKeyTXFPCHCEKWXKML-UHFFFAOYSA-N
MW350.34 g/mol
LogP4.32
Rot. Bonds1

About 4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one

4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one (PubChem CID 69109154) has the molecular formula C19H17F3O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is 4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one.

Molecular Properties

Compound Name4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one
PubChem CID69109154
Molecular FormulaC19H17F3O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESCC(C)(C)c1ccc(-c2ccccc2)c2c1C(O)(C(F)(F)F)C(=O)O2
InChIInChI=1S/C19H17F3O3/c1-17(2,3)13-10-9-12(11-7-5-4-6-8-11)15-14(13)18(24,16(23)25-15)19(20,21)22/h4-10,24H,1-3H3
InChIKeyTXFPCHCEKWXKML-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one 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 4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one?
The IUPAC name of 4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one (CID 69109154) is 4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one.
What is the SMILES notation for 4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one?
The canonical SMILES for 4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one is CC(C)(C)c1ccc(-c2ccccc2)c2c1C(O)(C(F)(F)F)C(=O)O2.
What is the InChIKey of 4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one?
The InChIKey is TXFPCHCEKWXKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O3/c1-17(2,3)13-10-9-12(11-7-5-4-6-8-11)15-14(13)18(24,16(23)25-15)19(20,21)22/h4-10,24H,1-3H3.
What are the key properties of 4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one?
4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one has a molecular weight of 350.34 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-hydroxy-7-phenyl-3-(trifluoromethyl)-1-benzofuran-2-one is sourced from PubChem (CID 69109154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).