ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate

C19H20N2O6 — CID 142721835

IUPACethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O6/c1-2-26-19(23)14-5-7-15(8-6-14)20-18(22)4-3-13-27-17-11-9-16(10-12-17)21(24)25/h5-12H,2-4,13H2,1H3,(H,20,22)
InChIKeyOQCPUHOAYDTWJG-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.57
Rot. Bonds9

About ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate

ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate (PubChem CID 142721835) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate
PubChem CID142721835
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Nameethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O6/c1-2-26-19(23)14-5-7-15(8-6-14)20-18(22)4-3-13-27-17-11-9-16(10-12-17)21(24)25/h5-12H,2-4,13H2,1H3,(H,20,22)
InChIKeyOQCPUHOAYDTWJG-UHFFFAOYSA-N
XLogP3.57
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 4501659
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 4-[3-(4-methoxyphenoxy)propanoylamino]benzoate
CID 974922
butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
CID 9084232
[4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
CID 3279229
butyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7926976
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173583
ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate
CID 7865514
N-(4-acetylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7732574

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate?
The IUPAC name of ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate (CID 142721835) is ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate?
The canonical SMILES for ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCOc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate?
The InChIKey is OQCPUHOAYDTWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-2-26-19(23)14-5-7-15(8-6-14)20-18(22)4-3-13-27-17-11-9-16(10-12-17)21(24)25/h5-12H,2-4,13H2,1H3,(H,20,22).
What are the key properties of ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate?
ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate has a molecular weight of 372.38 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate is sourced from PubChem (CID 142721835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).