3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one

C19H18O2 — CID 156772308

IUPAC3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one
SMILESCC(C)(C)c1ccc(C=C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C19H18O2/c1-19(2,3)14-10-8-13(9-11-14)12-17-15-6-4-5-7-16(15)18(20)21-17/h4-12H,1-3H3
InChIKeyTXUFWNVVIADQAO-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.65
Rot. Bonds1

About 3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one

3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one (PubChem CID 156772308) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one
PubChem CID156772308
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one
SMILESCC(C)(C)c1ccc(C=C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C19H18O2/c1-19(2,3)14-10-8-13(9-11-14)12-17-15-6-4-5-7-16(15)18(20)21-17/h4-12H,1-3H3
InChIKeyTXUFWNVVIADQAO-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-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 3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one (CID 156772308) is 3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one is CC(C)(C)c1ccc(C=C2OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one?
The InChIKey is TXUFWNVVIADQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-19(2,3)14-10-8-13(9-11-14)12-17-15-6-4-5-7-16(15)18(20)21-17/h4-12H,1-3H3.
What are the key properties of 3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one?
3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one has a molecular weight of 278.35 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one is sourced from PubChem (CID 156772308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).