6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one

C21H23NO4 — CID 4859892

IUPAC6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
SMILESCc1ccc(C=C2Oc3c(ccc(O)c3CN3CCCC(C)C3)C2=O)o1
InChIInChI=1S/C21H23NO4/c1-13-4-3-9-22(11-13)12-17-18(23)8-7-16-20(24)19(26-21(16)17)10-15-6-5-14(2)25-15/h5-8,10,13,23H,3-4,9,11-12H2,1-2H3
InChIKeyXDIFVRQXTINFOC-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.14
Rot. Bonds3

About 6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one

6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one (PubChem CID 4859892) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
PubChem CID4859892
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
SMILESCc1ccc(C=C2Oc3c(ccc(O)c3CN3CCCC(C)C3)C2=O)o1
InChIInChI=1S/C21H23NO4/c1-13-4-3-9-22(11-13)12-17-18(23)8-7-16-20(24)19(26-21(16)17)10-15-6-5-14(2)25-15/h5-8,10,13,23H,3-4,9,11-12H2,1-2H3
InChIKeyXDIFVRQXTINFOC-UHFFFAOYSA-N
XLogP4.14
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.14
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

2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 163117688
6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 163166502
2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 7197871
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 93155640
6-hydroxy-2-(1H-indol-3-ylmethylidene)-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4888450
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 35494317
(2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29098779
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275848
7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 4969797
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 29021345
7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 4899614

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The IUPAC name of 6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one (CID 4859892) is 6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one.
What is the SMILES notation for 6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The canonical SMILES for 6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one is Cc1ccc(C=C2Oc3c(ccc(O)c3CN3CCCC(C)C3)C2=O)o1.
What is the InChIKey of 6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The InChIKey is XDIFVRQXTINFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13-4-3-9-22(11-13)12-17-18(23)8-7-16-20(24)19(26-21(16)17)10-15-6-5-14(2)25-15/h5-8,10,13,23H,3-4,9,11-12H2,1-2H3.
What are the key properties of 6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one has a molecular weight of 353.42 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one is sourced from PubChem (CID 4859892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).