diethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate

C20H20N2O8 — CID 2632210

IUPACdiethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc(C(=O)OCC)c1
InChIInChI=1S/C20H20N2O8/c1-3-28-19(24)13-9-14(20(25)29-4-2)11-15(10-13)21-18(23)12-30-17-7-5-16(6-8-17)22(26)27/h5-11H,3-4,12H2,1-2H3,(H,21,23)
InChIKeyKNGPIEIQVMOPHJ-UHFFFAOYSA-N
MW416.39 g/mol
LogP2.97
Rot. Bonds9

About diethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate

diethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 2632210) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is diethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID2632210
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Namediethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc(C(=O)OCC)c1
InChIInChI=1S/C20H20N2O8/c1-3-28-19(24)13-9-14(20(25)29-4-2)11-15(10-13)21-18(23)12-30-17-7-5-16(6-8-17)22(26)27/h5-11H,3-4,12H2,1-2H3,(H,21,23)
InChIKeyKNGPIEIQVMOPHJ-UHFFFAOYSA-N
XLogP2.97
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate (CID 2632210) is diethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is KNGPIEIQVMOPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-3-28-19(24)13-9-14(20(25)29-4-2)11-15(10-13)21-18(23)12-30-17-7-5-16(6-8-17)22(26)27/h5-11H,3-4,12H2,1-2H3,(H,21,23).
What are the key properties of diethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
diethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 416.39 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2632210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).