4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione

C24H36O3 — CID 146504473

IUPAC4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione
SMILESCC(C)(C)c1c2c(c(C(C)(C)C)c(C(C)(C)C)c1C(C)(C)C)C(=O)OC2=O
InChIInChI=1S/C24H36O3/c1-21(2,3)15-13-14(20(26)27-19(13)25)16(22(4,5)6)18(24(10,11)12)17(15)23(7,8)9/h1-12H3
InChIKeyXYFQRRXGPHCXPF-UHFFFAOYSA-N
MW372.55 g/mol
LogP6.19
Rot. Bonds

About 4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione

4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione (PubChem CID 146504473) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is 4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione
PubChem CID146504473
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione
SMILESCC(C)(C)c1c2c(c(C(C)(C)C)c(C(C)(C)C)c1C(C)(C)C)C(=O)OC2=O
InChIInChI=1S/C24H36O3/c1-21(2,3)15-13-14(20(26)27-19(13)25)16(22(4,5)6)18(24(10,11)12)17(15)23(7,8)9/h1-12H3
InChIKeyXYFQRRXGPHCXPF-UHFFFAOYSA-N
XLogP6.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione?
The IUPAC name of 4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione (CID 146504473) is 4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione?
The canonical SMILES for 4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione is CC(C)(C)c1c2c(c(C(C)(C)C)c(C(C)(C)C)c1C(C)(C)C)C(=O)OC2=O.
What is the InChIKey of 4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione?
The InChIKey is XYFQRRXGPHCXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3/c1-21(2,3)15-13-14(20(26)27-19(13)25)16(22(4,5)6)18(24(10,11)12)17(15)23(7,8)9/h1-12H3.
What are the key properties of 4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione?
4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione has a molecular weight of 372.55 g/mol, XLogP of 6.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 146504473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).