butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one

C28H40O2 — CID 174782396

IUPACbutane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one
SMILESCCCC.Cc1cc(C)cc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)c1
InChIInChI=1S/C24H30O2.C4H10/c1-14-9-15(2)11-16(10-14)20-18-12-17(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25;1-3-4-2/h9-13,20H,1-8H3;3-4H2,1-2H3
InChIKeyPMYZQIZATXLSLA-UHFFFAOYSA-N
MW408.63 g/mol
LogP7.76
Rot. Bonds2

About butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one

butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one (PubChem CID 174782396) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Namebutane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one
PubChem CID174782396
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Namebutane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one
SMILESCCCC.Cc1cc(C)cc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)c1
InChIInChI=1S/C24H30O2.C4H10/c1-14-9-15(2)11-16(10-14)20-18-12-17(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25;1-3-4-2/h9-13,20H,1-8H3;3-4H2,1-2H3
InChIKeyPMYZQIZATXLSLA-UHFFFAOYSA-N
XLogP7.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one?
The IUPAC name of butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one (CID 174782396) is butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one.
What is the SMILES notation for butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one?
The canonical SMILES for butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one is CCCC.Cc1cc(C)cc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)c1.
What is the InChIKey of butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one?
The InChIKey is PMYZQIZATXLSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2.C4H10/c1-14-9-15(2)11-16(10-14)20-18-12-17(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25;1-3-4-2/h9-13,20H,1-8H3;3-4H2,1-2H3.
What are the key properties of butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one?
butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one has a molecular weight of 408.63 g/mol, XLogP of 7.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 174782396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).