diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate

C20H20N2O7 — CID 26874274

IUPACdiethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(C(=O)OCC)c1
InChIInChI=1S/C20H20N2O7/c1-4-28-19(24)14-8-15(20(25)29-5-2)10-16(9-14)21-18(23)13-7-6-12(3)17(11-13)22(26)27/h6-11H,4-5H2,1-3H3,(H,21,23)
InChIKeyQJYVTJITKVMQKE-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.51
Rot. Bonds7

About diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate

diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate (PubChem CID 26874274) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
PubChem CID26874274
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Namediethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(C(=O)OCC)c1
InChIInChI=1S/C20H20N2O7/c1-4-28-19(24)14-8-15(20(25)29-5-2)10-16(9-14)21-18(23)13-7-6-12(3)17(11-13)22(26)27/h6-11H,4-5H2,1-3H3,(H,21,23)
InChIKeyQJYVTJITKVMQKE-UHFFFAOYSA-N
XLogP3.51
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.51
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'}

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Related Compounds

butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 3284136
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 1184408
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
3-ethoxy-4-methoxy-N-(4-methyl-3-nitrophenyl)benzamide
CID 26575664

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate (CID 26874274) is diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is QJYVTJITKVMQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-4-28-19(24)14-8-15(20(25)29-5-2)10-16(9-14)21-18(23)13-7-6-12(3)17(11-13)22(26)27/h6-11H,4-5H2,1-3H3,(H,21,23).
What are the key properties of diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 400.39 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 26874274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).