2-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

C21H21NO3 — CID 52947799

IUPAC2-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccccc2)Oc2c1ccc(O)c2CN1CCCCC1
InChIInChI=1S/C21H21NO3/c23-18-10-9-16-20(24)19(13-15-7-3-1-4-8-15)25-21(16)17(18)14-22-11-5-2-6-12-22/h1,3-4,7-10,13,23H,2,5-6,11-12,14H2
InChIKeyKGKUOWSOZHXCPL-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.99
Rot. Bonds3

About 2-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

2-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 52947799) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name2-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
PubChem CID52947799
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccccc2)Oc2c1ccc(O)c2CN1CCCCC1
InChIInChI=1S/C21H21NO3/c23-18-10-9-16-20(24)19(13-15-7-3-1-4-8-15)25-21(16)17(18)14-22-11-5-2-6-12-22/h1,3-4,7-10,13,23H,2,5-6,11-12,14H2
InChIKeyKGKUOWSOZHXCPL-UHFFFAOYSA-N
XLogP3.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.99
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-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of 2-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (CID 52947799) is 2-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for 2-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for 2-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is O=C1C(=Cc2ccccc2)Oc2c1ccc(O)c2CN1CCCCC1.
What is the InChIKey of 2-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is KGKUOWSOZHXCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c23-18-10-9-16-20(24)19(13-15-7-3-1-4-8-15)25-21(16)17(18)14-22-11-5-2-6-12-22/h1,3-4,7-10,13,23H,2,5-6,11-12,14H2.
What are the key properties of 2-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
2-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 335.40 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 52947799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).