[(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate

C20H17Cl2NO4 — CID 2022306

IUPAC[(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C/c1c(Cl)cccc1Cl)C2=O
InChIInChI=1S/C20H17Cl2NO4/c1-3-23(4-2)20(25)26-12-8-9-13-17(10-12)27-18(19(13)24)11-14-15(21)6-5-7-16(14)22/h5-11H,3-4H2,1-2H3/b18-11+
InChIKeyRLXAGPCQKAUIHT-WOJGMQOQSA-N
MW406.27 g/mol
LogP5.45
Rot. Bonds4

About [(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate

[(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate (PubChem CID 2022306) has the molecular formula C20H17Cl2NO4 and a molecular weight of 406.27 g/mol. Its IUPAC name is [(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
PubChem CID2022306
Molecular FormulaC20H17Cl2NO4
Molecular Weight406.27 g/mol
Exact Mass405.05
IUPAC Name[(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C/c1c(Cl)cccc1Cl)C2=O
InChIInChI=1S/C20H17Cl2NO4/c1-3-23(4-2)20(25)26-12-8-9-13-17(10-12)27-18(19(13)24)11-14-15(21)6-5-7-16(14)22/h5-11H,3-4H2,1-2H3/b18-11+
InChIKeyRLXAGPCQKAUIHT-WOJGMQOQSA-N
XLogP5.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.27
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate
CID 5264966
[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 6315981
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 6198938
[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 3317908
[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
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 947332
[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2001555
[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4894615
ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
CID 163003655
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 6198889
[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 2031611

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
The IUPAC name of [(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate (CID 2022306) is [(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate.
What is the SMILES notation for [(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
The canonical SMILES for [(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C/c1c(Cl)cccc1Cl)C2=O.
What is the InChIKey of [(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
The InChIKey is RLXAGPCQKAUIHT-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H17Cl2NO4/c1-3-23(4-2)20(25)26-12-8-9-13-17(10-12)27-18(19(13)24)11-14-15(21)6-5-7-16(14)22/h5-11H,3-4H2,1-2H3/b18-11+.
What are the key properties of [(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
[(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate has a molecular weight of 406.27 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate is sourced from PubChem (CID 2022306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).