tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate

C24H26O8 — CID 3640913

IUPACtert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
SMILESCOc1cc(OC)c(OC)cc1C=C1Oc2cc(OCC(=O)OC(C)(C)C)ccc2C1=O
InChIInChI=1S/C24H26O8/c1-24(2,3)32-22(25)13-30-15-7-8-16-18(11-15)31-21(23(16)26)10-14-9-19(28-5)20(29-6)12-17(14)27-4/h7-12H,13H2,1-6H3
InChIKeyNMVXFXGLSUFVBJ-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate

tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate (PubChem CID 3640913) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
PubChem CID3640913
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Nametert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
SMILESCOc1cc(OC)c(OC)cc1C=C1Oc2cc(OCC(=O)OC(C)(C)C)ccc2C1=O
InChIInChI=1S/C24H26O8/c1-24(2,3)32-22(25)13-30-15-7-8-16-18(11-15)31-21(23(16)26)10-14-9-19(28-5)20(29-6)12-17(14)27-4/h7-12H,13H2,1-6H3
InChIKeyNMVXFXGLSUFVBJ-UHFFFAOYSA-N
XLogP4.05
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate with MolForge

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Related Compounds

6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3830880
tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5203073
tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate
CID 5265366
tert-butyl 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265365
tert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 4239440
[(2E)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2009795
tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 3680887
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate
CID 2002858
methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 7001734
5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid
CID 4966171
[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 3761439
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 tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate (CID 3640913) is tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate is COc1cc(OC)c(OC)cc1C=C1Oc2cc(OCC(=O)OC(C)(C)C)ccc2C1=O.
What is the InChIKey of tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate?
The InChIKey is NMVXFXGLSUFVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8/c1-24(2,3)32-22(25)13-30-15-7-8-16-18(11-15)31-21(23(16)26)10-14-9-19(28-5)20(29-6)12-17(14)27-4/h7-12H,13H2,1-6H3.
What are the key properties of tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate?
tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate has a molecular weight of 442.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate is sourced from PubChem (CID 3640913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).