2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one

C23H15BrO4 — CID 5266346

IUPAC2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)OC(=Cc1ccccc1)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrO4/c24-17-8-6-16(7-9-17)20(25)14-27-18-10-11-19-21(13-18)28-22(23(19)26)12-15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyVYBLWICTVSVRNF-UHFFFAOYSA-N
MW435.27 g/mol
LogP5.33
Rot. Bonds5

About 2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one

2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one (PubChem CID 5266346) has the molecular formula C23H15BrO4 and a molecular weight of 435.27 g/mol. Its IUPAC name is 2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
PubChem CID5266346
Molecular FormulaC23H15BrO4
Molecular Weight435.27 g/mol
Exact Mass434.02
IUPAC Name2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)OC(=Cc1ccccc1)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrO4/c24-17-8-6-16(7-9-17)20(25)14-27-18-10-11-19-21(13-18)28-22(23(19)26)12-15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyVYBLWICTVSVRNF-UHFFFAOYSA-N
XLogP5.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.27
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166
2-benzylidene-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266201
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
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 19261157
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2014384
2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 5266131
(2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 2018656
2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 4711133
2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 3906270
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2006119

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one?
The IUPAC name of 2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one (CID 5266346) is 2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one is O=C(COc1ccc2c(c1)OC(=Cc1ccccc1)C2=O)c1ccc(Br)cc1.
What is the InChIKey of 2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one?
The InChIKey is VYBLWICTVSVRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrO4/c24-17-8-6-16(7-9-17)20(25)14-27-18-10-11-19-21(13-18)28-22(23(19)26)12-15-4-2-1-3-5-15/h1-13H,14H2.
What are the key properties of 2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one?
2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one has a molecular weight of 435.27 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one is sourced from PubChem (CID 5266346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).