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

C19H19NO4 — CID 4890241

IUPAC2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccco2)Oc2c1ccc(O)c2CN1CCCCC1
InChIInChI=1S/C19H19NO4/c21-16-7-6-14-18(22)17(11-13-5-4-10-23-13)24-19(14)15(16)12-20-8-2-1-3-9-20/h4-7,10-11,21H,1-3,8-9,12H2
InChIKeyLGVPGNXEZJDHJJ-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.59
Rot. Bonds3

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

2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 4890241) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
PubChem CID4890241
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccco2)Oc2c1ccc(O)c2CN1CCCCC1
InChIInChI=1S/C19H19NO4/c21-16-7-6-14-18(22)17(11-13-5-4-10-23-13)24-19(14)15(16)12-20-8-2-1-3-9-20/h4-7,10-11,21H,1-3,8-9,12H2
InChIKeyLGVPGNXEZJDHJJ-UHFFFAOYSA-N
XLogP3.59
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_I(6)', '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-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of 2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (CID 4890241) is 2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for 2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for 2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is O=C1C(=Cc2ccco2)Oc2c1ccc(O)c2CN1CCCCC1.
What is the InChIKey of 2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is LGVPGNXEZJDHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-16-7-6-14-18(22)17(11-13-5-4-10-23-13)24-19(14)15(16)12-20-8-2-1-3-9-20/h4-7,10-11,21H,1-3,8-9,12H2.
What are the key properties of 2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 325.36 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 4890241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).