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

C25H27NO6 — CID 4870091

IUPAC2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
SMILESCOc1cccc(C=C2Oc3cc(OCC(=O)N4CCC(C)CC4)ccc3C2=O)c1OC
InChIInChI=1S/C25H27NO6/c1-16-9-11-26(12-10-16)23(27)15-31-18-7-8-19-21(14-18)32-22(24(19)28)13-17-5-4-6-20(29-2)25(17)30-3/h4-8,13-14,16H,9-12,15H2,1-3H3
InChIKeyQTIGLPPANRQQIT-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.96
Rot. Bonds6

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

2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one (PubChem CID 4870091) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
PubChem CID4870091
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
SMILESCOc1cccc(C=C2Oc3cc(OCC(=O)N4CCC(C)CC4)ccc3C2=O)c1OC
InChIInChI=1S/C25H27NO6/c1-16-9-11-26(12-10-16)23(27)15-31-18-7-8-19-21(14-18)32-22(24(19)28)13-17-5-4-6-20(29-2)25(17)30-3/h4-8,13-14,16H,9-12,15H2,1-3H3
InChIKeyQTIGLPPANRQQIT-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
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

ethyl 1-[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4901574
2-[(2,4-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4904265
2-[[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 6532887
6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4905913
2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4908450
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one
CID 118723584
2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-(oxolan-2-ylmethyl)acetamide
CID 163091491
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
CID 118723583
2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-N-pyridin-2-ylacetamide
CID 4906118
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-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4975293
2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid
CID 110207484

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one (CID 4870091) is 2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one is COc1cccc(C=C2Oc3cc(OCC(=O)N4CCC(C)CC4)ccc3C2=O)c1OC.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one?
The InChIKey is QTIGLPPANRQQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-16-9-11-26(12-10-16)23(27)15-31-18-7-8-19-21(14-18)32-22(24(19)28)13-17-5-4-6-20(29-2)25(17)30-3/h4-8,13-14,16H,9-12,15H2,1-3H3.
What are the key properties of 2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one?
2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one has a molecular weight of 437.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one is sourced from PubChem (CID 4870091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).