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

C26H21NO6 — CID 4907657

IUPAC2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)COc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C26H21NO6/c1-15-4-3-5-16(2)25(15)27-24(28)13-30-18-7-8-19-21(12-18)33-23(26(19)29)11-17-6-9-20-22(10-17)32-14-31-20/h3-12H,13-14H2,1-2H3,(H,27,28)
InChIKeyJSVJULPYWYTVEE-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.67
Rot. Bonds5

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

2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 4907657) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide
PubChem CID4907657
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)COc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C26H21NO6/c1-15-4-3-5-16(2)25(15)27-24(28)13-30-18-7-8-19-21(12-18)33-23(26(19)29)11-17-6-9-20-22(10-17)32-14-31-20/h3-12H,13-14H2,1-2H3,(H,27,28)
InChIKeyJSVJULPYWYTVEE-UHFFFAOYSA-N
XLogP4.67
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(2R,3S)-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
CID 162936462
(2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate
CID 40826043
(2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen
CID 158711815
4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid
CID 4839094
[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4894615
[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate
CID 15480866
2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740
2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one
CID 4973228
ethyl 2-[[2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 943301

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide (CID 4907657) is 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)COc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is JSVJULPYWYTVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6/c1-15-4-3-5-16(2)25(15)27-24(28)13-30-18-7-8-19-21(12-18)33-23(26(19)29)11-17-6-9-20-22(10-17)32-14-31-20/h3-12H,13-14H2,1-2H3,(H,27,28).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide?
2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 443.46 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 4907657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).