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

C27H29NO8 — CID 4912099

IUPACethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc3c(c2)OC(=Cc2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C27H29NO8/c1-4-34-27(31)18-9-11-28(12-10-18)25(29)16-35-19-6-7-20-22(15-19)36-24(26(20)30)14-17-5-8-21(32-2)23(13-17)33-3/h5-8,13-15,18H,4,9-12,16H2,1-3H3
InChIKeyINNYNGIELGRJQD-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.50
Rot. Bonds8

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

ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate (PubChem CID 4912099) has the molecular formula C27H29NO8 and a molecular weight of 495.53 g/mol. Its IUPAC name is ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
PubChem CID4912099
Molecular FormulaC27H29NO8
Molecular Weight495.53 g/mol
Exact Mass495.19
IUPAC Nameethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc3c(c2)OC(=Cc2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C27H29NO8/c1-4-34-27(31)18-9-11-28(12-10-18)25(29)16-35-19-6-7-20-22(15-19)36-24(26(20)30)14-17-5-8-21(32-2)23(13-17)33-3/h5-8,13-15,18H,4,9-12,16H2,1-3H3
InChIKeyINNYNGIELGRJQD-UHFFFAOYSA-N
XLogP3.50
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4975293
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
2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
2-[(2,4-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4904265
6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4905913
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
2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4908450
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(3,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3785166
[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 7243346
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
CID 118723619

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate (CID 4912099) is ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COc2ccc3c(c2)OC(=Cc2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate?
The InChIKey is INNYNGIELGRJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO8/c1-4-34-27(31)18-9-11-28(12-10-18)25(29)16-35-19-6-7-20-22(15-19)36-24(26(20)30)14-17-5-8-21(32-2)23(13-17)33-3/h5-8,13-15,18H,4,9-12,16H2,1-3H3.
What are the key properties of ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 4912099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).