(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

C21H20FNO3 — CID 7197797

IUPAC(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(F)cc2)Oc2c1ccc(O)c2CN1CCCCC1
InChIInChI=1S/C21H20FNO3/c22-15-6-4-14(5-7-15)12-19-20(25)16-8-9-18(24)17(21(16)26-19)13-23-10-2-1-3-11-23/h4-9,12,24H,1-3,10-11,13H2/b19-12-
InChIKeyRKYMSWYPIJFOBE-UNOMPAQXSA-N
MW353.39 g/mol
LogP4.13
Rot. Bonds3

About (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 7197797) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
PubChem CID7197797
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(F)cc2)Oc2c1ccc(O)c2CN1CCCCC1
InChIInChI=1S/C21H20FNO3/c22-15-6-4-14(5-7-15)12-19-20(25)16-8-9-18(24)17(21(16)26-19)13-23-10-2-1-3-11-23/h4-9,12,24H,1-3,10-11,13H2/b19-12-
InChIKeyRKYMSWYPIJFOBE-UNOMPAQXSA-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 (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (CID 7197797) is (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is O=C1/C(=C/c2ccc(F)cc2)Oc2c1ccc(O)c2CN1CCCCC1.
What is the InChIKey of (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is RKYMSWYPIJFOBE-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H20FNO3/c22-15-6-4-14(5-7-15)12-19-20(25)16-8-9-18(24)17(21(16)26-19)13-23-10-2-1-3-11-23/h4-9,12,24H,1-3,10-11,13H2/b19-12-.
What are the key properties of (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
(2Z)-2-[(4-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 (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 7197797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).