tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate

C21H20O5 — CID 5265366

IUPACtert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc2c(c1)OC(=Cc1ccccc1)C2=O
InChIInChI=1S/C21H20O5/c1-21(2,3)26-19(22)13-24-15-9-10-16-17(12-15)25-18(20(16)23)11-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeySGEQBDQUNUQEIO-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.02
Rot. Bonds4

About tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate

tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate (PubChem CID 5265366) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate
PubChem CID5265366
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Nametert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc2c(c1)OC(=Cc1ccccc1)C2=O
InChIInChI=1S/C21H20O5/c1-21(2,3)26-19(22)13-24-15-9-10-16-17(12-15)25-18(20(16)23)11-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeySGEQBDQUNUQEIO-UHFFFAOYSA-N
XLogP4.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 4239440
tert-butyl 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265365
tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 3680887
tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3640913
tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5203073
2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266346
2-benzylidene-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266201
2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 4711133
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
ethyl 2-[[2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 943301
methyl 2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3345321
2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 5266131

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate?
The IUPAC name of tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate (CID 5265366) is tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate.
What is the SMILES notation for tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate?
The canonical SMILES for tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate is CC(C)(C)OC(=O)COc1ccc2c(c1)OC(=Cc1ccccc1)C2=O.
What is the InChIKey of tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate?
The InChIKey is SGEQBDQUNUQEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-21(2,3)26-19(22)13-24-15-9-10-16-17(12-15)25-18(20(16)23)11-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate?
tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate has a molecular weight of 352.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate is sourced from PubChem (CID 5265366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).