3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one

C23H26O4 — CID 85325492

IUPAC3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one
SMILESCC(C)(C)c1cc(C=C2C(=O)Oc3ccc(O)cc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H26O4/c1-22(2,3)17-10-13(11-18(20(17)25)23(4,5)6)9-16-15-12-14(24)7-8-19(15)27-21(16)26/h7-12,24-25H,1-6H3
InChIKeyYREOJNJQPLZCIT-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.15
Rot. Bonds1

About 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one

3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one (PubChem CID 85325492) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one
PubChem CID85325492
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one
SMILESCC(C)(C)c1cc(C=C2C(=O)Oc3ccc(O)cc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H26O4/c1-22(2,3)17-10-13(11-18(20(17)25)23(4,5)6)9-16-15-12-14(24)7-8-19(15)27-21(16)26/h7-12,24-25H,1-6H3
InChIKeyYREOJNJQPLZCIT-UHFFFAOYSA-N
XLogP5.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one?
The IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one (CID 85325492) is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one is CC(C)(C)c1cc(C=C2C(=O)Oc3ccc(O)cc32)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one?
The InChIKey is YREOJNJQPLZCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-22(2,3)17-10-13(11-18(20(17)25)23(4,5)6)9-16-15-12-14(24)7-8-19(15)27-21(16)26/h7-12,24-25H,1-6H3.
What are the key properties of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one?
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one has a molecular weight of 366.46 g/mol, XLogP of 5.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-hydroxy-1-benzofuran-2-one is sourced from PubChem (CID 85325492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).