ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate

C26H29NO6 — CID 110275848

IUPACethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(OCC)cc2)C3=O)C1
InChIInChI=1S/C26H29NO6/c1-3-31-19-9-7-17(8-10-19)14-23-24(29)20-11-12-22(28)21(25(20)33-23)16-27-13-5-6-18(15-27)26(30)32-4-2/h7-12,14,18,28H,3-6,13,15-16H2,1-2H3/b23-14-
InChIKeyYORGAUZYXLFMNG-UCQKPKSFSA-N
MW451.52 g/mol
LogP4.18
Rot. Bonds7

About ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate

ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate (PubChem CID 110275848) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
PubChem CID110275848
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Nameethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(OCC)cc2)C3=O)C1
InChIInChI=1S/C26H29NO6/c1-3-31-19-9-7-17(8-10-19)14-23-24(29)20-11-12-22(28)21(25(20)33-23)16-27-13-5-6-18(15-27)26(30)32-4-2/h7-12,14,18,28H,3-6,13,15-16H2,1-2H3/b23-14-
InChIKeyYORGAUZYXLFMNG-UCQKPKSFSA-N
XLogP4.18
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275839
ethyl 1-[[(2Z)-6-hydroxy-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275854
ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 86681910
ethyl 1-[[(2Z)-6-hydroxy-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275805
2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 7197871
(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 7197735
6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4859892
(2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one
CID 124879838
(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7198073
6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4897073
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274821

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate (CID 110275848) is ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(OCC)cc2)C3=O)C1.
What is the InChIKey of ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate?
The InChIKey is YORGAUZYXLFMNG-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H29NO6/c1-3-31-19-9-7-17(8-10-19)14-23-24(29)20-11-12-22(28)21(25(20)33-23)16-27-13-5-6-18(15-27)26(30)32-4-2/h7-12,14,18,28H,3-6,13,15-16H2,1-2H3/b23-14-.
What are the key properties of ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate?
ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 110275848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).