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

C26H34O2 — CID 22948148

IUPAC5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one
SMILESCC(C)(C)c1ccc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1
InChIInChI=1S/C26H34O2/c1-24(2,3)17-12-10-16(11-13-17)21-19-14-18(25(4,5)6)15-20(26(7,8)9)22(19)28-23(21)27/h10-15,21H,1-9H3
InChIKeyMAWJCAIXPHTMNA-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.63
Rot. Bonds1

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

5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one (PubChem CID 22948148) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one
PubChem CID22948148
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one
SMILESCC(C)(C)c1ccc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1
InChIInChI=1S/C26H34O2/c1-24(2,3)17-12-10-16(11-13-17)21-19-14-18(25(4,5)6)15-20(26(7,8)9)22(19)28-23(21)27/h10-15,21H,1-9H3
InChIKeyMAWJCAIXPHTMNA-UHFFFAOYSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-tert-butylphenyl)-3H-1-benzofuran-2-one?
The IUPAC name of 5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one (CID 22948148) is 5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one?
The canonical SMILES for 5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one is CC(C)(C)c1ccc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1.
What is the InChIKey of 5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one?
The InChIKey is MAWJCAIXPHTMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-24(2,3)17-12-10-16(11-13-17)21-19-14-18(25(4,5)6)15-20(26(7,8)9)22(19)28-23(21)27/h10-15,21H,1-9H3.
What are the key properties of 5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one?
5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one has a molecular weight of 378.56 g/mol, XLogP of 6.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 22948148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).