dimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate

C22H23NO7 — CID 7959511

IUPACdimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc(C(=O)OC)c1
InChIInChI=1S/C22H23NO7/c1-22(2)11-13-6-5-7-17(19(13)30-22)29-12-18(24)23-16-9-14(20(25)27-3)8-15(10-16)21(26)28-4/h5-10H,11-12H2,1-4H3,(H,23,24)
InChIKeyWYAIYKQSJMAQCH-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.99
Rot. Bonds6

About dimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 7959511) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is dimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID7959511
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Namedimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc(C(=O)OC)c1
InChIInChI=1S/C22H23NO7/c1-22(2)11-13-6-5-7-17(19(13)30-22)29-12-18(24)23-16-9-14(20(25)27-3)8-15(10-16)21(26)28-4/h5-10H,11-12H2,1-4H3,(H,23,24)
InChIKeyWYAIYKQSJMAQCH-UHFFFAOYSA-N
XLogP2.99
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-ethylphenyl)acetamide
CID 26697232
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-methylphenyl)acetamide
CID 7899894
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 16550540
N-(4-bromophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 7946386
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-methylphenyl)acetamide
CID 18074370
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 9439041
N-(2,3-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8864084
N-(4-bromo-2-methylphenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8864015
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)acetamide
CID 31520101
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(5-propan-2-yl-2-pyridinyl)acetamide
CID 147150621
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 3543241
N'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-ethoxy-3-methoxybenzohydrazide
CID 9439853

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate (CID 7959511) is dimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is WYAIYKQSJMAQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-22(2)11-13-6-5-7-17(19(13)30-22)29-12-18(24)23-16-9-14(20(25)27-3)8-15(10-16)21(26)28-4/h5-10H,11-12H2,1-4H3,(H,23,24).
What are the key properties of dimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 7959511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).