[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate

C21H19NO6 — CID 4894615

IUPAC[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C21H19NO6/c1-3-22(4-2)21(24)27-14-6-7-15-17(11-14)28-19(20(15)23)10-13-5-8-16-18(9-13)26-12-25-16/h5-11H,3-4,12H2,1-2H3
InChIKeyYZZDWEPIPXQXKU-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.87
Rot. Bonds4

About [2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate

[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate (PubChem CID 4894615) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
PubChem CID4894615
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C21H19NO6/c1-3-22(4-2)21(24)27-14-6-7-15-17(11-14)28-19(20(15)23)10-13-5-8-16-18(9-13)26-12-25-16/h5-11H,3-4,12H2,1-2H3
InChIKeyYZZDWEPIPXQXKU-UHFFFAOYSA-N
XLogP3.87
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4887897
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 947332
[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate
CID 15480866
[(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2022306
[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate
CID 2008183
[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2001555
2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide
CID 4901998
2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid
CID 4965203
2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate
CID 7094976

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate (CID 4894615) is [2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
The InChIKey is YZZDWEPIPXQXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-3-22(4-2)21(24)27-14-6-7-15-17(11-14)28-19(20(15)23)10-13-5-8-16-18(9-13)26-12-25-16/h5-11H,3-4,12H2,1-2H3.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate has a molecular weight of 381.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate is sourced from PubChem (CID 4894615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).