2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one

C20H21NO4 — CID 4859555

IUPAC2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
SMILESCC1CCCCN1Cc1c(O)ccc2c1OC(=Cc1ccco1)C2=O
InChIInChI=1S/C20H21NO4/c1-13-5-2-3-9-21(13)12-16-17(22)8-7-15-19(23)18(25-20(15)16)11-14-6-4-10-24-14/h4,6-8,10-11,13,22H,2-3,5,9,12H2,1H3
InChIKeyROYOMSAHTGNDLS-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.98
Rot. Bonds3

About 2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one

2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one (PubChem CID 4859555) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
PubChem CID4859555
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
SMILESCC1CCCCN1Cc1c(O)ccc2c1OC(=Cc1ccco1)C2=O
InChIInChI=1S/C20H21NO4/c1-13-5-2-3-9-21(13)12-16-17(22)8-7-15-19(23)18(25-20(15)16)11-14-6-4-10-24-14/h4,6-8,10-11,13,22H,2-3,5,9,12H2,1H3
InChIKeyROYOMSAHTGNDLS-UHFFFAOYSA-N
XLogP3.98
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.98
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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Related Compounds

(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4890241
7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 4899614
(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 44916688
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 6216752
2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 163129299
(2Z)-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 29093891
6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 163167497
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 53299205
(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 2034534
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 110275405
6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4859892

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The IUPAC name of 2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one (CID 4859555) is 2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one.
What is the SMILES notation for 2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The canonical SMILES for 2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one is CC1CCCCN1Cc1c(O)ccc2c1OC(=Cc1ccco1)C2=O.
What is the InChIKey of 2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The InChIKey is ROYOMSAHTGNDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13-5-2-3-9-21(13)12-16-17(22)8-7-15-19(23)18(25-20(15)16)11-14-6-4-10-24-14/h4,6-8,10-11,13,22H,2-3,5,9,12H2,1H3.
What are the key properties of 2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one has a molecular weight of 339.39 g/mol, XLogP of 3.98, 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-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one is sourced from PubChem (CID 4859555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).