(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one

C23H15BrO4 — CID 2006119

IUPAC(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O)c1ccccc1
InChIInChI=1S/C23H15BrO4/c24-19-9-5-4-8-16(19)12-22-23(26)18-11-10-17(13-21(18)28-22)27-14-20(25)15-6-2-1-3-7-15/h1-13H,14H2/b22-12-
InChIKeyIOSAFSKCJNOARJ-UUYOSTAYSA-N
MW435.27 g/mol
LogP5.33
Rot. Bonds5

About (2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one

(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one (PubChem CID 2006119) has the molecular formula C23H15BrO4 and a molecular weight of 435.27 g/mol. Its IUPAC name is (2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
PubChem CID2006119
Molecular FormulaC23H15BrO4
Molecular Weight435.27 g/mol
Exact Mass434.02
IUPAC Name(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O)c1ccccc1
InChIInChI=1S/C23H15BrO4/c24-19-9-5-4-8-16(19)12-22-23(26)18-11-10-17(13-21(18)28-22)27-14-20(25)15-6-2-1-3-7-15/h1-13H,14H2/b22-12-
InChIKeyIOSAFSKCJNOARJ-UUYOSTAYSA-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

2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 3906270
(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-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266346
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2018517
2-[(2-fluorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266178
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2022863
2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 5266131
2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 4711133
2-benzylidene-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266201
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861175
2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 4551292

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one (CID 2006119) is (2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one is O=C(COc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O)c1ccccc1.
What is the InChIKey of (2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
The InChIKey is IOSAFSKCJNOARJ-UUYOSTAYSA-N. The full InChI is InChI=1S/C23H15BrO4/c24-19-9-5-4-8-16(19)12-22-23(26)18-11-10-17(13-21(18)28-22)27-14-20(25)15-6-2-1-3-7-15/h1-13H,14H2/b22-12-.
What are the key properties of (2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-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 (2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one is sourced from PubChem (CID 2006119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).