5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol

C31H43F3O4 — CID 87441548

IUPAC5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(O)(C(F)(F)F)C(=O)O2.CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H21F3O3.C14H22O/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20;1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-8,22H,1-6H3;7-9,15H,1-6H3
InChIKeyYEXAORWKAQNUTE-UHFFFAOYSA-N
MW536.68 g/mol
LogP7.94
Rot. Bonds

About 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol

5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol (PubChem CID 87441548) has the molecular formula C31H43F3O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol.

Molecular Properties

Compound Name5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol
PubChem CID87441548
Molecular FormulaC31H43F3O4
Molecular Weight536.68 g/mol
Exact Mass536.31
IUPAC Name5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(O)(C(F)(F)F)C(=O)O2.CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H21F3O3.C14H22O/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20;1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-8,22H,1-6H3;7-9,15H,1-6H3
InChIKeyYEXAORWKAQNUTE-UHFFFAOYSA-N
XLogP7.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol?
The IUPAC name of 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol (CID 87441548) is 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol.
What is the SMILES notation for 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol?
The canonical SMILES for 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol is CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(O)(C(F)(F)F)C(=O)O2.CC(C)(C)c1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol?
The InChIKey is YEXAORWKAQNUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O3.C14H22O/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20;1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-8,22H,1-6H3;7-9,15H,1-6H3.
What are the key properties of 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol?
5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol has a molecular weight of 536.68 g/mol, XLogP of 7.94, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol is sourced from PubChem (CID 87441548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).