6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one

C25H27NO6 — CID 4905913

IUPAC6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc(C=C2Oc3cc(OCC(=O)N4CCCCCC4)ccc3C2=O)c(OC)c1
InChIInChI=1S/C25H27NO6/c1-29-18-8-7-17(21(14-18)30-2)13-23-25(28)20-10-9-19(15-22(20)32-23)31-16-24(27)26-11-5-3-4-6-12-26/h7-10,13-15H,3-6,11-12,16H2,1-2H3
InChIKeyWXHGJLMBNDAXFV-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.10
Rot. Bonds6

About 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one

6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 4905913) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID4905913
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc(C=C2Oc3cc(OCC(=O)N4CCCCCC4)ccc3C2=O)c(OC)c1
InChIInChI=1S/C25H27NO6/c1-29-18-8-7-17(21(14-18)30-2)13-23-25(28)20-10-9-19(15-22(20)32-23)31-16-24(27)26-11-5-3-4-6-12-26/h7-10,13-15H,3-6,11-12,16H2,1-2H3
InChIKeyWXHGJLMBNDAXFV-UHFFFAOYSA-N
XLogP4.10
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4904265
2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4908450
ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate
CID 6222113
N-(2,4-dimethoxyphenyl)-2-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 4908567
2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4870091
ethyl 1-[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4901574
ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4912099
(2S)-4-amino-2-[[2-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid
CID 71965238
(2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid
CID 40915428
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one
CID 176731629
(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one
CID 118723588
ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4975293

Frequently Asked Questions

What is the IUPAC name of 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one (CID 4905913) is 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one is COc1ccc(C=C2Oc3cc(OCC(=O)N4CCCCCC4)ccc3C2=O)c(OC)c1.
What is the InChIKey of 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is WXHGJLMBNDAXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-29-18-8-7-17(21(14-18)30-2)13-23-25(28)20-10-9-19(15-22(20)32-23)31-16-24(27)26-11-5-3-4-6-12-26/h7-10,13-15H,3-6,11-12,16H2,1-2H3.
What are the key properties of 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one?
6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 437.49 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 4905913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).