methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate

C17H16N2O6 — CID 1406620

IUPACmethyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C17H16N2O6/c1-11-9-14(19(22)23)7-8-15(11)25-10-16(20)18-13-5-3-12(4-6-13)17(21)24-2/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyCDFQOQXSFGGLPX-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.71
Rot. Bonds6

About methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate

methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate (PubChem CID 1406620) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate
PubChem CID1406620
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Namemethyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C17H16N2O6/c1-11-9-14(19(22)23)7-8-15(11)25-10-16(20)18-13-5-3-12(4-6-13)17(21)24-2/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyCDFQOQXSFGGLPX-UHFFFAOYSA-N
XLogP2.71
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid
CID 53264010
dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 17358902
ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate
CID 7631754
methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7965140
N-(2,4-dimethylphenyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406594
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
2-(2,4-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3477288
2-(2-methyl-4-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1406683
N-tert-butyl-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406582
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406721

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate (CID 1406620) is methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate?
The InChIKey is CDFQOQXSFGGLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-11-9-14(19(22)23)7-8-15(11)25-10-16(20)18-13-5-3-12(4-6-13)17(21)24-2/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate?
methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate has a molecular weight of 344.32 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 1406620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).