2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide

C25H19NO7 — CID 4901998

IUPAC2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)COc2ccc3c(c2)OC(=Cc2ccc4c(c2)OCO4)C3=O)cc1
InChIInChI=1S/C25H19NO7/c1-29-17-5-3-16(4-6-17)26-24(27)13-30-18-7-8-19-21(12-18)33-23(25(19)28)11-15-2-9-20-22(10-15)32-14-31-20/h2-12H,13-14H2,1H3,(H,26,27)
InChIKeyIRWLJJYBGSHOQS-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.06
Rot. Bonds6

About 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide

2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 4901998) has the molecular formula C25H19NO7 and a molecular weight of 445.43 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide
PubChem CID4901998
Molecular FormulaC25H19NO7
Molecular Weight445.43 g/mol
Exact Mass445.12
IUPAC Name2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)COc2ccc3c(c2)OC(=Cc2ccc4c(c2)OCO4)C3=O)cc1
InChIInChI=1S/C25H19NO7/c1-29-17-5-3-16(4-6-17)26-24(27)13-30-18-7-8-19-21(12-18)33-23(25(19)28)11-15-2-9-20-22(10-15)32-14-31-20/h2-12H,13-14H2,1H3,(H,26,27)
InChIKeyIRWLJJYBGSHOQS-UHFFFAOYSA-N
XLogP4.06
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,6-dimethylphenyl)acetamide
CID 4907657
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 4906128
2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740
(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
N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
CID 4899910
[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4894615
(2S)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 7094489

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide (CID 4901998) is 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2ccc3c(c2)OC(=Cc2ccc4c(c2)OCO4)C3=O)cc1.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide?
The InChIKey is IRWLJJYBGSHOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO7/c1-29-17-5-3-16(4-6-17)26-24(27)13-30-18-7-8-19-21(12-18)33-23(25(19)28)11-15-2-9-20-22(10-15)32-14-31-20/h2-12H,13-14H2,1H3,(H,26,27).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide?
2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 445.43 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4901998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).