[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate

C22H21NO6 — CID 4887897

IUPAC[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(c1C)OC(=Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C22H21NO6/c1-4-23(5-2)22(25)29-16-9-7-15-20(24)19(28-21(15)13(16)3)11-14-6-8-17-18(10-14)27-12-26-17/h6-11H,4-5,12H2,1-3H3
InChIKeySCDNONKTEQLSFS-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.18
Rot. Bonds4

About [2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate

[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate (PubChem CID 4887897) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
PubChem CID4887897
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(c1C)OC(=Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C22H21NO6/c1-4-23(5-2)22(25)29-16-9-7-15-20(24)19(28-21(15)13(16)3)11-14-6-8-17-18(10-14)27-12-26-17/h6-11H,4-5,12H2,1-3H3
InChIKeySCDNONKTEQLSFS-UHFFFAOYSA-N
XLogP4.18
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.18
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

methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 4833797
methyl (2R)-2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7002902
[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4894615
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate
CID 95021226
[2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium
CID 7003125
ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275235
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate
CID 95021196
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[(dimethylazaniumyl)methyl]-3-oxo-1-benzofuran-6-olate
CID 29094027
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one
CID 135053016
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chlorobenzoate
CID 95018328
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 95018331
[2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 4836485

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate (CID 4887897) is [2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(c1C)OC(=Cc1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
The InChIKey is SCDNONKTEQLSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-4-23(5-2)22(25)29-16-9-7-15-20(24)19(28-21(15)13(16)3)11-14-6-8-17-18(10-14)27-12-26-17/h6-11H,4-5,12H2,1-3H3.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate?
[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate has a molecular weight of 395.41 g/mol, XLogP of 4.18, 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)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate is sourced from PubChem (CID 4887897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).