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

C21H18Cl2O5 — CID 3680887

IUPACtert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc2c(c1)OC(=Cc1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C21H18Cl2O5/c1-21(2,3)28-19(24)11-26-13-5-6-14-17(10-13)27-18(20(14)25)9-12-4-7-15(22)16(23)8-12/h4-10H,11H2,1-3H3
InChIKeyDCJTZMAEAGUEHZ-UHFFFAOYSA-N
MW421.28 g/mol
LogP5.33
Rot. Bonds4

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

tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (PubChem CID 3680887) has the molecular formula C21H18Cl2O5 and a molecular weight of 421.28 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
PubChem CID3680887
Molecular FormulaC21H18Cl2O5
Molecular Weight421.28 g/mol
Exact Mass420.05
IUPAC Nametert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc2c(c1)OC(=Cc1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C21H18Cl2O5/c1-21(2,3)28-19(24)11-26-13-5-6-14-17(10-13)27-18(20(14)25)9-12-4-7-15(22)16(23)8-12/h4-10H,11H2,1-3H3
InChIKeyDCJTZMAEAGUEHZ-UHFFFAOYSA-N
XLogP5.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.28
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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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-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-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3640913
[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 6177668
(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 2005453
methyl 2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3345321
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 6220405
[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 6198966
6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861245
ethyl 2-[[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 6316303
6-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (CID 3680887) is tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is CC(C)(C)OC(=O)COc1ccc2c(c1)OC(=Cc1ccc(Cl)c(Cl)c1)C2=O.
What is the InChIKey of tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The InChIKey is DCJTZMAEAGUEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2O5/c1-21(2,3)28-19(24)11-26-13-5-6-14-17(10-13)27-18(20(14)25)9-12-4-7-15(22)16(23)8-12/h4-10H,11H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate has a molecular weight of 421.28 g/mol, XLogP of 5.33, 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-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is sourced from PubChem (CID 3680887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).