5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one

C22H26O4 — CID 166928805

IUPAC5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccc(O)c(O)c1
InChIInChI=1S/C22H26O4/c1-21(2,3)13-10-14-18(12-7-8-16(23)17(24)9-12)20(25)26-19(14)15(11-13)22(4,5)6/h7-11,18,23-24H,1-6H3
InChIKeyUIUMTWBSEUVUJZ-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.74
Rot. Bonds1

About 5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one

5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one (PubChem CID 166928805) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one
PubChem CID166928805
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccc(O)c(O)c1
InChIInChI=1S/C22H26O4/c1-21(2,3)13-10-14-18(12-7-8-16(23)17(24)9-12)20(25)26-19(14)15(11-13)22(4,5)6/h7-11,18,23-24H,1-6H3
InChIKeyUIUMTWBSEUVUJZ-UHFFFAOYSA-N
XLogP4.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one
CID 22948148
(3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one
CID 121493103
[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
CID 170555094
5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one
CID 22948125
5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one
CID 19930567
13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate
CID 140585941
butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one
CID 174782396
7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one
CID 102049146
5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one
CID 168735004
(2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid
CID 102257709
5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one
CID 59651252
5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane
CID 158736643

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one?
The IUPAC name of 5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one (CID 166928805) is 5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one?
The canonical SMILES for 5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccc(O)c(O)c1.
What is the InChIKey of 5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one?
The InChIKey is UIUMTWBSEUVUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-21(2,3)13-10-14-18(12-7-8-16(23)17(24)9-12)20(25)26-19(14)15(11-13)22(4,5)6/h7-11,18,23-24H,1-6H3.
What are the key properties of 5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one?
5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one has a molecular weight of 354.45 g/mol, XLogP of 4.74, 1 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-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 166928805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).