2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one

C23H13Cl2FO4 — CID 5266176

IUPAC2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1Cl)C2=O)c1ccc(F)cc1
InChIInChI=1S/C23H13Cl2FO4/c24-15-4-1-14(19(25)10-15)9-22-23(28)18-8-7-17(11-21(18)30-22)29-12-20(27)13-2-5-16(26)6-3-13/h1-11H,12H2
InChIKeyDFHFINZEIUICKT-UHFFFAOYSA-N
MW443.26 g/mol
LogP6.01
Rot. Bonds5

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

2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one (PubChem CID 5266176) has the molecular formula C23H13Cl2FO4 and a molecular weight of 443.26 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
PubChem CID5266176
Molecular FormulaC23H13Cl2FO4
Molecular Weight443.26 g/mol
Exact Mass442.02
IUPAC Name2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1Cl)C2=O)c1ccc(F)cc1
InChIInChI=1S/C23H13Cl2FO4/c24-15-4-1-14(19(25)10-15)9-22-23(28)18-8-7-17(11-21(18)30-22)29-12-20(27)13-2-5-16(26)6-3-13/h1-11H,12H2
InChIKeyDFHFINZEIUICKT-UHFFFAOYSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.26
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-fluorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266178
methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 3572622
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861175
2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 4973657
2-benzylidene-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266201
2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
CID 5265273
ethyl 2-[[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 6316303
propan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5266582
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5266200
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 5266143
2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 5266131
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 19261157

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one (CID 5266176) is 2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one is O=C(COc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1Cl)C2=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one?
The InChIKey is DFHFINZEIUICKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2FO4/c24-15-4-1-14(19(25)10-15)9-22-23(28)18-8-7-17(11-21(18)30-22)29-12-20(27)13-2-5-16(26)6-3-13/h1-11H,12H2.
What are the key properties of 2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one?
2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one has a molecular weight of 443.26 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one is sourced from PubChem (CID 5266176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).