[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate

C17H11ClO4 — CID 5263943

IUPAC[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)OC(=Cc1ccccc1Cl)C2=O
InChIInChI=1S/C17H11ClO4/c1-10(19)21-12-6-7-13-15(9-12)22-16(17(13)20)8-11-4-2-3-5-14(11)18/h2-9H,1H3
InChIKeyXOPJZVNCJQRMAD-UHFFFAOYSA-N
MW314.72 g/mol
LogP3.88
Rot. Bonds2

About [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate

[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate (PubChem CID 5263943) has the molecular formula C17H11ClO4 and a molecular weight of 314.72 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
PubChem CID5263943
Molecular FormulaC17H11ClO4
Molecular Weight314.72 g/mol
Exact Mass314.03
IUPAC Name[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)OC(=Cc1ccccc1Cl)C2=O
InChIInChI=1S/C17H11ClO4/c1-10(19)21-12-6-7-13-15(9-12)22-16(17(13)20)8-11-4-2-3-5-14(11)18/h2-9H,1H3
InChIKeyXOPJZVNCJQRMAD-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 53.88
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

[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 2031611
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate
CID 5264752
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 6198889
ethyl 2-[[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5266920
4-[[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163163647
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate
CID 18835966
[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 4729584
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 3916059
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 5265177
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 2028344
[(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2022306
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 3984312

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate?
The IUPAC name of [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate (CID 5263943) is [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate?
The canonical SMILES for [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate is CC(=O)Oc1ccc2c(c1)OC(=Cc1ccccc1Cl)C2=O.
What is the InChIKey of [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate?
The InChIKey is XOPJZVNCJQRMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO4/c1-10(19)21-12-6-7-13-15(9-12)22-16(17(13)20)8-11-4-2-3-5-14(11)18/h2-9H,1H3.
What are the key properties of [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate?
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate has a molecular weight of 314.72 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate is sourced from PubChem (CID 5263943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).