[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate

C17H15FN2O5 — CID 2121547

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate
SMILESO=C(COC(=O)CCc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H15FN2O5/c18-14-8-7-13(20(23)24)10-15(14)19-16(21)11-25-17(22)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11H2,(H,19,21)
InChIKeyZJIRCRARTFWKMH-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.85
Rot. Bonds7

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate (PubChem CID 2121547) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate
PubChem CID2121547
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate
SMILESO=C(COC(=O)CCc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H15FN2O5/c18-14-8-7-13(20(23)24)10-15(14)19-16(21)11-25-17(22)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11H2,(H,19,21)
InChIKeyZJIRCRARTFWKMH-UHFFFAOYSA-N
XLogP2.85
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2380295
[2-(3-Fluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2425033
[1-(3-Nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 3975552
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate
CID 2364456
N-(4-fluoro-3-nitrophenyl)-3-phenylpropanamide
CID 3919312
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4187819
[2-(4-Nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 4207089
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] acetate
CID 155530424
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate
CID 155534653
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] propanoate
CID 155551526
[2-(4-Fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2081571
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2436526

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate (CID 2121547) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate is O=C(COC(=O)CCc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is ZJIRCRARTFWKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5/c18-14-8-7-13(20(23)24)10-15(14)19-16(21)11-25-17(22)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11H2,(H,19,21).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 346.31 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 2121547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).