ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate

C26H27NO7 — CID 4975293

IUPACethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc3c(c2)OC(=Cc2cccc(OC)c2)C3=O)CC1
InChIInChI=1S/C26H27NO7/c1-3-32-26(30)18-9-11-27(12-10-18)24(28)16-33-20-7-8-21-22(15-20)34-23(25(21)29)14-17-5-4-6-19(13-17)31-2/h4-8,13-15,18H,3,9-12,16H2,1-2H3
InChIKeyNROQIIIXNXLPJN-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.49
Rot. Bonds7

About ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate (PubChem CID 4975293) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
PubChem CID4975293
Molecular FormulaC26H27NO7
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Nameethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc3c(c2)OC(=Cc2cccc(OC)c2)C3=O)CC1
InChIInChI=1S/C26H27NO7/c1-3-32-26(30)18-9-11-27(12-10-18)24(28)16-33-20-7-8-21-22(15-20)34-23(25(21)29)14-17-5-4-6-19(13-17)31-2/h4-8,13-15,18H,3,9-12,16H2,1-2H3
InChIKeyNROQIIIXNXLPJN-UHFFFAOYSA-N
XLogP3.49
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4912099
ethyl 1-[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4901574
ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate
CID 6222113
[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 941262
2-[(2,4-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4904265
ethyl 1-[2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate
CID 6228985
ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate
CID 4912471
tert-butyl 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265365
2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4870091
6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4905913
(2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one
CID 118723602
2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 4967059

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate (CID 4975293) is ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COc2ccc3c(c2)OC(=Cc2cccc(OC)c2)C3=O)CC1.
What is the InChIKey of ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate?
The InChIKey is NROQIIIXNXLPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7/c1-3-32-26(30)18-9-11-27(12-10-18)24(28)16-33-20-7-8-21-22(15-20)34-23(25(21)29)14-17-5-4-6-19(13-17)31-2/h4-8,13-15,18H,3,9-12,16H2,1-2H3.
What are the key properties of ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate has a molecular weight of 465.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 4975293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).