2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile

C17H9Cl2NO3 — CID 2033056

IUPAC2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
SMILESN#CCOc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O
InChIInChI=1S/C17H9Cl2NO3/c18-13-2-1-3-14(19)12(13)9-16-17(21)11-5-4-10(22-7-6-20)8-15(11)23-16/h1-5,8-9H,7H2/b16-9-
InChIKeyHSVPRDLFGBCNSO-SXGWCWSVSA-N
MW346.17 g/mol
LogP4.51
Rot. Bonds3

About 2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile

2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile (PubChem CID 2033056) has the molecular formula C17H9Cl2NO3 and a molecular weight of 346.17 g/mol. Its IUPAC name is 2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
PubChem CID2033056
Molecular FormulaC17H9Cl2NO3
Molecular Weight346.17 g/mol
Exact Mass345.00
IUPAC Name2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
SMILESN#CCOc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O
InChIInChI=1S/C17H9Cl2NO3/c18-13-2-1-3-14(19)12(13)9-16-17(21)11-5-4-10(22-7-6-20)8-15(11)23-16/h1-5,8-9H,7H2/b16-9-
InChIKeyHSVPRDLFGBCNSO-SXGWCWSVSA-N
XLogP4.51
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile with MolForge

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Related Compounds

2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 3741550
2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetonitrile
CID 4861206
2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265797
(2Z)-2-[(2,6-dichlorophenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
CID 6316610
2-[[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 5266365
[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
[(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2022306
2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265857
2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265805
(2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 19261053
(2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6532552

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile?
The IUPAC name of 2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile (CID 2033056) is 2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile is N#CCOc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O.
What is the InChIKey of 2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile?
The InChIKey is HSVPRDLFGBCNSO-SXGWCWSVSA-N. The full InChI is InChI=1S/C17H9Cl2NO3/c18-13-2-1-3-14(19)12(13)9-16-17(21)11-5-4-10(22-7-6-20)8-15(11)23-16/h1-5,8-9H,7H2/b16-9-.
What are the key properties of 2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile?
2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile has a molecular weight of 346.17 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile is sourced from PubChem (CID 2033056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).