propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate

C19H20N2O6 — CID 4951235

IUPACpropyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O6/c1-3-12-26-19(23)14-4-6-15(7-5-14)20-18(22)13(2)27-17-10-8-16(9-11-17)21(24)25/h4-11,13H,3,12H2,1-2H3,(H,20,22)
InChIKeyUJASWUJRSOOAMV-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.57
Rot. Bonds8

About propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate

propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate (PubChem CID 4951235) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate
PubChem CID4951235
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Namepropyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O6/c1-3-12-26-19(23)14-4-6-15(7-5-14)20-18(22)13(2)27-17-10-8-16(9-11-17)21(24)25/h4-11,13H,3,12H2,1-2H3,(H,20,22)
InChIKeyUJASWUJRSOOAMV-UHFFFAOYSA-N
XLogP3.57
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4951438
N-(4-hexoxyphenyl)-2-(4-nitrophenoxy)propanamide
CID 4951338
propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 4501659
(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632168
N-[4-(diethylamino)phenyl]-2-(4-nitrophenoxy)propanamide
CID 4951209
propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate
CID 53266643
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
butyl 4-[(2R)-1-anilino-1-oxopropan-2-yl]oxybenzoate
CID 7984457
2-(4-nitrophenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 4951220
butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7984416
(2R)-2-(4-cyanophenoxy)-N-(4-nitrophenyl)propanamide
CID 7832898

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate?
The IUPAC name of propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate (CID 4951235) is propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate.
What is the SMILES notation for propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate?
The canonical SMILES for propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate is CCCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate?
The InChIKey is UJASWUJRSOOAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-3-12-26-19(23)14-4-6-15(7-5-14)20-18(22)13(2)27-17-10-8-16(9-11-17)21(24)25/h4-11,13H,3,12H2,1-2H3,(H,20,22).
What are the key properties of propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate?
propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate has a molecular weight of 372.38 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate is sourced from PubChem (CID 4951235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).