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

C23H13BrClFO4 — CID 6317306

IUPAC(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C23H13BrClFO4/c24-14-6-4-13(5-7-14)20(27)12-29-15-8-9-16-21(10-15)30-22(23(16)28)11-17-18(25)2-1-3-19(17)26/h1-11H,12H2/b22-11-
InChIKeyCLYHRNYCUMRCTM-JJFYIABZSA-N
MW487.71 g/mol
LogP6.12
Rot. Bonds5

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

(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 6317306) has the molecular formula C23H13BrClFO4 and a molecular weight of 487.71 g/mol. Its IUPAC name is (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one
PubChem CID6317306
Molecular FormulaC23H13BrClFO4
Molecular Weight487.71 g/mol
Exact Mass485.97
IUPAC Name(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C23H13BrClFO4/c24-14-6-4-13(5-7-14)20(27)12-29-15-8-9-16-21(10-15)30-22(23(16)28)11-17-18(25)2-1-3-19(17)26/h1-11H,12H2/b22-11-
InChIKeyCLYHRNYCUMRCTM-JJFYIABZSA-N
XLogP6.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.71
LogP ≤ 56.12
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-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 19261157
propan-2-yl 2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 2004484
2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266346
2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265797
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861175
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 3984008
2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 3741550
2-[(2-fluorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266178
2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
CID 4907305
2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 4900457
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2014384
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one (CID 6317306) is (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one is O=C(COc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O)c1ccc(Br)cc1.
What is the InChIKey of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is CLYHRNYCUMRCTM-JJFYIABZSA-N. The full InChI is InChI=1S/C23H13BrClFO4/c24-14-6-4-13(5-7-14)20(27)12-29-15-8-9-16-21(10-15)30-22(23(16)28)11-17-18(25)2-1-3-19(17)26/h1-11H,12H2/b22-11-.
What are the key properties of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one?
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 487.71 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 6317306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).