2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

C21H20FNO3 — CID 4887849

IUPAC2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1C(=Cc2cccc(F)c2)Oc2c1ccc(O)c2CN1CCCCC1
InChIInChI=1S/C21H20FNO3/c22-15-6-4-5-14(11-15)12-19-20(25)16-7-8-18(24)17(21(16)26-19)13-23-9-2-1-3-10-23/h4-8,11-12,24H,1-3,9-10,13H2
InChIKeyHALKDVHNXKKKGP-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.13
Rot. Bonds3

About 2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 4887849) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
PubChem CID4887849
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1C(=Cc2cccc(F)c2)Oc2c1ccc(O)c2CN1CCCCC1
InChIInChI=1S/C21H20FNO3/c22-15-6-4-5-14(11-15)12-19-20(25)16-7-8-18(24)17(21(16)26-19)13-23-9-2-1-3-10-23/h4-8,11-12,24H,1-3,9-10,13H2
InChIKeyHALKDVHNXKKKGP-UHFFFAOYSA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of 2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (CID 4887849) is 2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is O=C1C(=Cc2cccc(F)c2)Oc2c1ccc(O)c2CN1CCCCC1.
What is the InChIKey of 2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is HALKDVHNXKKKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c22-15-6-4-5-14(11-15)12-19-20(25)16-7-8-18(24)17(21(16)26-19)13-23-9-2-1-3-10-23/h4-8,11-12,24H,1-3,9-10,13H2.
What are the key properties of 2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 353.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 4887849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).