5,7-ditert-butyl-3-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one

C25H32O2 — CID 59197298

IUPAC5,7-ditert-butyl-3-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one
SMILESCCC1(c2ccccc2)C(=O)Oc2c(C(C)(C)C)cc(C(C)(C)C)c(C)c21
InChIInChI=1S/C25H32O2/c1-9-25(17-13-11-10-12-14-17)20-16(2)18(23(3,4)5)15-19(24(6,7)8)21(20)27-22(25)26/h10-15H,9H2,1-8H3
InChIKeyMBRWEYKJJFGQOC-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.21
Rot. Bonds2

About 5,7-ditert-butyl-3-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one

5,7-ditert-butyl-3-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one (PubChem CID 59197298) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one.

Molecular Properties

Compound Name5,7-ditert-butyl-3-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one
PubChem CID59197298
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name5,7-ditert-butyl-3-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one
SMILESCCC1(c2ccccc2)C(=O)Oc2c(C(C)(C)C)cc(C(C)(C)C)c(C)c21
InChIInChI=1S/C25H32O2/c1-9-25(17-13-11-10-12-14-17)20-16(2)18(23(3,4)5)15-19(24(6,7)8)21(20)27-22(25)26/h10-15H,9H2,1-8H3
InChIKeyMBRWEYKJJFGQOC-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.21
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-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one?
The IUPAC name of 5,7-ditert-butyl-3-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one (CID 59197298) is 5,7-ditert-butyl-3-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one.
What is the SMILES notation for 5,7-ditert-butyl-3-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one?
The canonical SMILES for 5,7-ditert-butyl-3-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one is CCC1(c2ccccc2)C(=O)Oc2c(C(C)(C)C)cc(C(C)(C)C)c(C)c21.
What is the InChIKey of 5,7-ditert-butyl-3-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one?
The InChIKey is MBRWEYKJJFGQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-9-25(17-13-11-10-12-14-17)20-16(2)18(23(3,4)5)15-19(24(6,7)8)21(20)27-22(25)26/h10-15H,9H2,1-8H3.
What are the key properties of 5,7-ditert-butyl-3-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one?
5,7-ditert-butyl-3-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one has a molecular weight of 364.53 g/mol, XLogP of 6.21, 2 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-ethyl-4-methyl-3-phenyl-1-benzofuran-2-one is sourced from PubChem (CID 59197298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).