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

C23H14BrFO4 — CID 19261157

IUPAC(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C23H14BrFO4/c24-16-7-5-14(6-8-16)20(26)13-28-17-9-10-18-21(12-17)29-22(23(18)27)11-15-3-1-2-4-19(15)25/h1-12H,13H2/b22-11-
InChIKeyMHMPAHFCSBKRMS-JJFYIABZSA-N
MW453.26 g/mol
LogP5.47
Rot. Bonds5

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

(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 19261157) has the molecular formula C23H14BrFO4 and a molecular weight of 453.26 g/mol. Its IUPAC name is (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
PubChem CID19261157
Molecular FormulaC23H14BrFO4
Molecular Weight453.26 g/mol
Exact Mass452.01
IUPAC Name(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C23H14BrFO4/c24-16-7-5-14(6-8-16)20(26)13-28-17-9-10-18-21(12-17)29-22(23(18)27)11-15-3-1-2-4-19(15)25/h1-12H,13H2/b22-11-
InChIKeyMHMPAHFCSBKRMS-JJFYIABZSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.26
LogP ≤ 55.47
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-fluorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266178
(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)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 6317306
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
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2022863
(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
ethyl 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 6316305
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

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one (CID 19261157) is (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one is O=C(COc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O)c1ccc(Br)cc1.
What is the InChIKey of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is MHMPAHFCSBKRMS-JJFYIABZSA-N. The full InChI is InChI=1S/C23H14BrFO4/c24-16-7-5-14(6-8-16)20(26)13-28-17-9-10-18-21(12-17)29-22(23(18)27)11-15-3-1-2-4-19(15)25/h1-12H,13H2/b22-11-.
What are the key properties of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one?
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 453.26 g/mol, XLogP of 5.47, 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-fluorophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 19261157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).