[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate

C26H21FO4 — CID 5264598

IUPAC[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccc(F)cc2)C3=O)cc1
InChIInChI=1S/C26H21FO4/c1-26(2,3)18-8-6-17(7-9-18)25(29)30-20-12-13-21-22(15-20)31-23(24(21)28)14-16-4-10-19(27)11-5-16/h4-15H,1-3H3
InChIKeyYEHGFGBZZSDYIM-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.96
Rot. Bonds3

About [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate

[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate (PubChem CID 5264598) has the molecular formula C26H21FO4 and a molecular weight of 416.45 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
PubChem CID5264598
Molecular FormulaC26H21FO4
Molecular Weight416.45 g/mol
Exact Mass416.14
IUPAC Name[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccc(F)cc2)C3=O)cc1
InChIInChI=1S/C26H21FO4/c1-26(2,3)18-8-6-17(7-9-18)25(29)30-20-12-13-21-22(15-20)31-23(24(21)28)14-16-4-10-19(27)11-5-16/h4-15H,1-3H3
InChIKeyYEHGFGBZZSDYIM-UHFFFAOYSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315613
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5264247
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 19260941
[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 5265035
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4729605
[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2024380
[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315635
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2018603
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4243412
[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 3632805

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate (CID 5264598) is [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccc(F)cc2)C3=O)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The InChIKey is YEHGFGBZZSDYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO4/c1-26(2,3)18-8-6-17(7-9-18)25(29)30-20-12-13-21-22(15-20)31-23(24(21)28)14-16-4-10-19(27)11-5-16/h4-15H,1-3H3.
What are the key properties of [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate has a molecular weight of 416.45 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 5264598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).