(2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate

C20H19NO4 — CID 5264966

IUPAC(2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1ccccc1)C2=O
InChIInChI=1S/C20H19NO4/c1-3-21(4-2)20(23)24-15-10-11-16-17(13-15)25-18(19(16)22)12-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3
InChIKeyRLCCCYQPWZKEIS-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.14
Rot. Bonds4

About (2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate

(2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate (PubChem CID 5264966) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate.

Molecular Properties

Compound Name(2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate
PubChem CID5264966
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1ccccc1)C2=O
InChIInChI=1S/C20H19NO4/c1-3-21(4-2)20(23)24-15-10-11-16-17(13-15)25-18(19(16)22)12-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3
InChIKeyRLCCCYQPWZKEIS-UHFFFAOYSA-N
XLogP4.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.14
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

[(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
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 947332
[(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2022306
[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4894615
[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2001555
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 6535709
ethyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]-2-phenylacetate
CID 5266907
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate
CID 18835867
methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5264826

Frequently Asked Questions

What is the IUPAC name of (2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate?
The IUPAC name of (2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate (CID 5264966) is (2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate.
What is the SMILES notation for (2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate?
The canonical SMILES for (2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1ccccc1)C2=O.
What is the InChIKey of (2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate?
The InChIKey is RLCCCYQPWZKEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-3-21(4-2)20(23)24-15-10-11-16-17(13-15)25-18(19(16)22)12-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3.
What are the key properties of (2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate?
(2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate has a molecular weight of 337.38 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate is sourced from PubChem (CID 5264966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).