2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one

C24H26N2O6 — CID 4908450

IUPAC2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
SMILESCOc1ccc(OC)c(C=C2Oc3cc(OCC(=O)N4CCN(C)CC4)ccc3C2=O)c1
InChIInChI=1S/C24H26N2O6/c1-25-8-10-26(11-9-25)23(27)15-31-18-4-6-19-21(14-18)32-22(24(19)28)13-16-12-17(29-2)5-7-20(16)30-3/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyFSBQLBRMIVFNSQ-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.47
Rot. Bonds6

About 2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one

2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one (PubChem CID 4908450) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
PubChem CID4908450
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
SMILESCOc1ccc(OC)c(C=C2Oc3cc(OCC(=O)N4CCN(C)CC4)ccc3C2=O)c1
InChIInChI=1S/C24H26N2O6/c1-25-8-10-26(11-9-25)23(27)15-31-18-4-6-19-21(14-18)32-22(24(19)28)13-16-12-17(29-2)5-7-20(16)30-3/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyFSBQLBRMIVFNSQ-UHFFFAOYSA-N
XLogP2.47
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4905913
2-[(2,4-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4904265
ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate
CID 6222113
(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
2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4870091
2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838471
(2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
CID 71966758
(2R,3S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
CID 163081665
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 4906128
2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266097
ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4912099

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one (CID 4908450) is 2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one is COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)N4CCN(C)CC4)ccc3C2=O)c1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one?
The InChIKey is FSBQLBRMIVFNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-25-8-10-26(11-9-25)23(27)15-31-18-4-6-19-21(14-18)32-22(24(19)28)13-16-12-17(29-2)5-7-20(16)30-3/h4-7,12-14H,8-11,15H2,1-3H3.
What are the key properties of 2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one?
2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one has a molecular weight of 438.48 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one is sourced from PubChem (CID 4908450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).