7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one

C20H22O3 — CID 102049146

IUPAC7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one
SMILESCc1ccc(O)c(C2C(=O)Oc3c2cc(C)cc3C(C)(C)C)c1
InChIInChI=1S/C20H22O3/c1-11-6-7-16(21)13(8-11)17-14-9-12(2)10-15(20(3,4)5)18(14)23-19(17)22/h6-10,17,21H,1-5H3
InChIKeyPCTJEYCRAWMKQI-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.36
Rot. Bonds1

About 7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one

7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one (PubChem CID 102049146) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one
PubChem CID102049146
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one
SMILESCc1ccc(O)c(C2C(=O)Oc3c2cc(C)cc3C(C)(C)C)c1
InChIInChI=1S/C20H22O3/c1-11-6-7-16(21)13(8-11)17-14-9-12(2)10-15(20(3,4)5)18(14)23-19(17)22/h6-10,17,21H,1-5H3
InChIKeyPCTJEYCRAWMKQI-UHFFFAOYSA-N
XLogP4.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-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

Related Compounds

5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one
CID 166928805
[2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate
CID 141100769
butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one
CID 174782396
5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one
CID 22948148
7-tert-butyl-5-methyl-3-(9-methyl-4a,9a-dihydrocarbazol-3-yl)-3H-1-benzofuran-2-one
CID 22948149
(3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one
CID 121493103
5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one
CID 59651252
[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
CID 170555094
bis(2-tert-butyl-4-methylphenol);dichlorozirconium
CID 21185304
5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid
CID 59137788
2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate
CID 18508411
[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate
CID 21344693

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one?
The IUPAC name of 7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one (CID 102049146) is 7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one.
What is the SMILES notation for 7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one?
The canonical SMILES for 7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one is Cc1ccc(O)c(C2C(=O)Oc3c2cc(C)cc3C(C)(C)C)c1.
What is the InChIKey of 7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one?
The InChIKey is PCTJEYCRAWMKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-11-6-7-16(21)13(8-11)17-14-9-12(2)10-15(20(3,4)5)18(14)23-19(17)22/h6-10,17,21H,1-5H3.
What are the key properties of 7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one?
7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one has a molecular weight of 310.39 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 102049146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).