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

C19H13Cl2FO4 — CID 5264645

IUPAC[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
SMILESO=C(CCCCl)Oc1ccc2c(c1)OC(=Cc1c(F)cccc1Cl)C2=O
InChIInChI=1S/C19H13Cl2FO4/c20-8-2-5-18(23)25-11-6-7-12-16(9-11)26-17(19(12)24)10-13-14(21)3-1-4-15(13)22/h1,3-4,6-7,9-10H,2,5,8H2
InChIKeyLAKZGKHJSSFDGR-UHFFFAOYSA-N
MW395.21 g/mol
LogP5.02
Rot. Bonds5

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

[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate (PubChem CID 5264645) has the molecular formula C19H13Cl2FO4 and a molecular weight of 395.21 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
PubChem CID5264645
Molecular FormulaC19H13Cl2FO4
Molecular Weight395.21 g/mol
Exact Mass394.02
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
SMILESO=C(CCCCl)Oc1ccc2c(c1)OC(=Cc1c(F)cccc1Cl)C2=O
InChIInChI=1S/C19H13Cl2FO4/c20-8-2-5-18(23)25-11-6-7-12-16(9-11)26-17(19(12)24)10-13-14(21)3-1-4-15(13)22/h1,3-4,6-7,9-10H,2,5,8H2
InChIKeyLAKZGKHJSSFDGR-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.21
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 5264671
[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 6315686
[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
CID 2021148
[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-chlorobenzoate
CID 3984008
2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265797
[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 2014156
propan-2-yl 2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 2004484
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5210066
2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 3741550
(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-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265857

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate (CID 5264645) is [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate is O=C(CCCCl)Oc1ccc2c(c1)OC(=Cc1c(F)cccc1Cl)C2=O.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate?
The InChIKey is LAKZGKHJSSFDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FO4/c20-8-2-5-18(23)25-11-6-7-12-16(9-11)26-17(19(12)24)10-13-14(21)3-1-4-15(13)22/h1,3-4,6-7,9-10H,2,5,8H2.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate?
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate has a molecular weight of 395.21 g/mol, XLogP of 5.02, 5 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-chlorobutanoate is sourced from PubChem (CID 5264645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).