[2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C19H17FN2O6 — CID 5059869

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O6/c20-14-3-1-13(2-4-14)18(23)12-28-19(24)16-11-15(22(25)26)5-6-17(16)21-7-9-27-10-8-21/h1-6,11H,7-10,12H2
InChIKeyRZWPUQWLNIPGKL-UHFFFAOYSA-N
MW388.35 g/mol
LogP2.61
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 5059869) has the molecular formula C19H17FN2O6 and a molecular weight of 388.35 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID5059869
Molecular FormulaC19H17FN2O6
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O6/c20-14-3-1-13(2-4-14)18(23)12-28-19(24)16-11-15(22(25)26)5-6-17(16)21-7-9-27-10-8-21/h1-6,11H,7-10,12H2
InChIKeyRZWPUQWLNIPGKL-UHFFFAOYSA-N
XLogP2.61
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 5059869) is [2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is RZWPUQWLNIPGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O6/c20-14-3-1-13(2-4-14)18(23)12-28-19(24)16-11-15(22(25)26)5-6-17(16)21-7-9-27-10-8-21/h1-6,11H,7-10,12H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 388.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 5059869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).