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

C21H19BrO5 — CID 4239440

IUPACtert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc2c(c1)OC(=Cc1ccc(Br)cc1)C2=O
InChIInChI=1S/C21H19BrO5/c1-21(2,3)27-19(23)12-25-15-8-9-16-17(11-15)26-18(20(16)24)10-13-4-6-14(22)7-5-13/h4-11H,12H2,1-3H3
InChIKeyXMSKRBXKPBYLFE-UHFFFAOYSA-N
MW431.28 g/mol
LogP4.79
Rot. Bonds4

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

tert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (PubChem CID 4239440) has the molecular formula C21H19BrO5 and a molecular weight of 431.28 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
PubChem CID4239440
Molecular FormulaC21H19BrO5
Molecular Weight431.28 g/mol
Exact Mass430.04
IUPAC Nametert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc2c(c1)OC(=Cc1ccc(Br)cc1)C2=O
InChIInChI=1S/C21H19BrO5/c1-21(2,3)27-19(23)12-25-15-8-9-16-17(11-15)26-18(20(16)24)10-13-4-6-14(22)7-5-13/h4-11H,12H2,1-3H3
InChIKeyXMSKRBXKPBYLFE-UHFFFAOYSA-N
XLogP4.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.79
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-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate
CID 5265366
tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 3680887
tert-butyl 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265365
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166
tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3640913
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 3764476
methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 19261163
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
CID 5266294
2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266346
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 3916059
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
methyl 2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3345321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (CID 4239440) is tert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is CC(C)(C)OC(=O)COc1ccc2c(c1)OC(=Cc1ccc(Br)cc1)C2=O.
What is the InChIKey of tert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The InChIKey is XMSKRBXKPBYLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO5/c1-21(2,3)27-19(23)12-25-15-8-9-16-17(11-15)26-18(20(16)24)10-13-4-6-14(22)7-5-13/h4-11H,12H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
tert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate has a molecular weight of 431.28 g/mol, XLogP of 4.79, 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-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is sourced from PubChem (CID 4239440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).