[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

C21H22N2O7 — CID 16958866

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
SMILESCc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O7/c1-13-7-8-15(16(9-13)23(26)27)22-18(24)11-29-19(25)12-28-17-6-4-5-14-10-21(2,3)30-20(14)17/h4-9H,10-12H2,1-3H3,(H,22,24)
InChIKeyVTLRVBMJLIVOFG-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.18
Rot. Bonds7

About [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (PubChem CID 16958866) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
PubChem CID16958866
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
SMILESCc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O7/c1-13-7-8-15(16(9-13)23(26)27)22-18(24)11-29-19(25)12-28-17-6-4-5-14-10-21(2,3)30-20(14)17/h4-9H,10-12H2,1-3H3,(H,22,24)
InChIKeyVTLRVBMJLIVOFG-UHFFFAOYSA-N
XLogP3.18
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate with MolForge

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855779
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-methyl-3-nitrophenyl)acetamide
CID 9395132
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 29349984
[2-(2-fluoroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855788
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 16534874
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855707
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-methylphenyl)acetamide
CID 7899894
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-methylphenyl)acetamide
CID 18074370
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7702216
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 3543241
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073209
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 30047421

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (CID 16958866) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is Cc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The InChIKey is VTLRVBMJLIVOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-13-7-8-15(16(9-13)23(26)27)22-18(24)11-29-19(25)12-28-17-6-4-5-14-10-21(2,3)30-20(14)17/h4-9H,10-12H2,1-3H3,(H,22,24).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate has a molecular weight of 414.41 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is sourced from PubChem (CID 16958866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).