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

C26H29NO7 — CID 110275839

IUPACethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(OC)c(OC)c2)C3=O)C1
InChIInChI=1S/C26H29NO7/c1-4-33-26(30)17-6-5-11-27(14-17)15-19-20(28)9-8-18-24(29)23(34-25(18)19)13-16-7-10-21(31-2)22(12-16)32-3/h7-10,12-13,17,28H,4-6,11,14-15H2,1-3H3/b23-13-
InChIKeyFUYPUJVJNVSCAC-QRVIBDJDSA-N
MW467.52 g/mol
LogP3.80
Rot. Bonds7

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

ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate (PubChem CID 110275839) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
PubChem CID110275839
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Nameethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(OC)c(OC)c2)C3=O)C1
InChIInChI=1S/C26H29NO7/c1-4-33-26(30)17-6-5-11-27(14-17)15-19-20(28)9-8-18-24(29)23(34-25(18)19)13-16-7-10-21(31-2)22(12-16)32-3/h7-10,12-13,17,28H,4-6,11,14-15H2,1-3H3/b23-13-
InChIKeyFUYPUJVJNVSCAC-QRVIBDJDSA-N
XLogP3.80
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate with MolForge

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Related Compounds

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)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275848
2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 7197871
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
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 93155640
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690
6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 163167497
ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4912099
ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275930
6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4859892
ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate
CID 6222113

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate (CID 110275839) is ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(OC)c(OC)c2)C3=O)C1.
What is the InChIKey of ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate?
The InChIKey is FUYPUJVJNVSCAC-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H29NO7/c1-4-33-26(30)17-6-5-11-27(14-17)15-19-20(28)9-8-18-24(29)23(34-25(18)19)13-16-7-10-21(31-2)22(12-16)32-3/h7-10,12-13,17,28H,4-6,11,14-15H2,1-3H3/b23-13-.
What are the key properties of ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate?
ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 110275839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).