[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate

C22H12ClFO4 — CID 3984312

IUPAC[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1c(F)cccc1Cl)C2=O)c1ccccc1
InChIInChI=1S/C22H12ClFO4/c23-17-7-4-8-18(24)16(17)12-20-21(25)15-10-9-14(11-19(15)28-20)27-22(26)13-5-2-1-3-6-13/h1-12H
InChIKeyKSEFELCCYZRZLA-UHFFFAOYSA-N
MW394.79 g/mol
LogP5.31
Rot. Bonds3

About [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate

[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate (PubChem CID 3984312) has the molecular formula C22H12ClFO4 and a molecular weight of 394.79 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
PubChem CID3984312
Molecular FormulaC22H12ClFO4
Molecular Weight394.79 g/mol
Exact Mass394.04
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1c(F)cccc1Cl)C2=O)c1ccccc1
InChIInChI=1S/C22H12ClFO4/c23-17-7-4-8-18(24)16(17)12-20-21(25)15-10-9-14(11-19(15)28-20)27-22(26)13-5-2-1-3-6-13/h1-12H
InChIKeyKSEFELCCYZRZLA-UHFFFAOYSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.79
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 3984008
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5210066
[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
CID 2021148
[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 2014156
[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 3317908
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 5264645
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265797
methyl (2S)-2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2015005
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 6317306
2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 3741550

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate (CID 3984312) is [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate is O=C(Oc1ccc2c(c1)OC(=Cc1c(F)cccc1Cl)C2=O)c1ccccc1.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate?
The InChIKey is KSEFELCCYZRZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClFO4/c23-17-7-4-8-18(24)16(17)12-20-21(25)15-10-9-14(11-19(15)28-20)27-22(26)13-5-2-1-3-6-13/h1-12H.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate?
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate has a molecular weight of 394.79 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate is sourced from PubChem (CID 3984312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).