[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate

C22H11Cl2FO4 — CID 3984008

IUPAC[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1c(F)cccc1Cl)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H11Cl2FO4/c23-13-6-4-12(5-7-13)22(27)28-14-8-9-15-19(10-14)29-20(21(15)26)11-16-17(24)2-1-3-18(16)25/h1-11H
InChIKeyXXZZEPXXENDOQO-UHFFFAOYSA-N
MW429.23 g/mol
LogP5.97
Rot. Bonds3

About [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate

[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate (PubChem CID 3984008) has the molecular formula C22H11Cl2FO4 and a molecular weight of 429.23 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
PubChem CID3984008
Molecular FormulaC22H11Cl2FO4
Molecular Weight429.23 g/mol
Exact Mass428.00
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1c(F)cccc1Cl)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H11Cl2FO4/c23-13-6-4-12(5-7-13)22(27)28-14-8-9-15-19(10-14)29-20(21(15)26)11-16-17(24)2-1-3-18(16)25/h1-11H
InChIKeyXXZZEPXXENDOQO-UHFFFAOYSA-N
XLogP5.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.23
LogP ≤ 55.97
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] benzoate
CID 3984312
[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
[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 3317908
[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 2014156
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 5264645
[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2024380
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 19260808
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 6317306
2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265797
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 18835906
methyl (2S)-2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2015005

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate (CID 3984008) is [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate is O=C(Oc1ccc2c(c1)OC(=Cc1c(F)cccc1Cl)C2=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate?
The InChIKey is XXZZEPXXENDOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl2FO4/c23-13-6-4-12(5-7-13)22(27)28-14-8-9-15-19(10-14)29-20(21(15)26)11-16-17(24)2-1-3-18(16)25/h1-11H.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate?
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate has a molecular weight of 429.23 g/mol, XLogP of 5.97, 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] 4-chlorobenzoate is sourced from PubChem (CID 3984008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).