(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one

C22H15BrO4S — CID 6520060

IUPAC(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
SMILESCc1ccsc1/C=C1\Oc2cc(OCC(=O)c3ccc(Br)cc3)ccc2C1=O
InChIInChI=1S/C22H15BrO4S/c1-13-8-9-28-21(13)11-20-22(25)17-7-6-16(10-19(17)27-20)26-12-18(24)14-2-4-15(23)5-3-14/h2-11H,12H2,1H3/b20-11-
InChIKeyGLWQQPQDBQCWJR-JAIQZWGSSA-N
MW455.33 g/mol
LogP5.70
Rot. Bonds5

About (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one

(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one (PubChem CID 6520060) has the molecular formula C22H15BrO4S and a molecular weight of 455.33 g/mol. Its IUPAC name is (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
PubChem CID6520060
Molecular FormulaC22H15BrO4S
Molecular Weight455.33 g/mol
Exact Mass453.99
IUPAC Name(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
SMILESCc1ccsc1/C=C1\Oc2cc(OCC(=O)c3ccc(Br)cc3)ccc2C1=O
InChIInChI=1S/C22H15BrO4S/c1-13-8-9-28-21(13)11-20-22(25)17-7-6-16(10-19(17)27-20)26-12-18(24)14-2-4-15(23)5-3-14/h2-11H,12H2,1H3/b20-11-
InChIKeyGLWQQPQDBQCWJR-JAIQZWGSSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.33
LogP ≤ 55.70
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

6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 4037384
[2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 3901208
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2014384
ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5423639
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166
2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266346
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
[(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2025162
[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2007971

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one (CID 6520060) is (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one is Cc1ccsc1/C=C1\Oc2cc(OCC(=O)c3ccc(Br)cc3)ccc2C1=O.
What is the InChIKey of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is GLWQQPQDBQCWJR-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H15BrO4S/c1-13-8-9-28-21(13)11-20-22(25)17-7-6-16(10-19(17)27-20)26-12-18(24)14-2-4-15(23)5-3-14/h2-11H,12H2,1H3/b20-11-.
What are the key properties of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 455.33 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 6520060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).