[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate

C17H15FN2O6 — CID 7796356

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cc1ccccc1F
InChIInChI=1S/C17H15FN2O6/c1-25-15-7-6-12(20(23)24)9-14(15)19-16(21)10-26-17(22)8-11-4-2-3-5-13(11)18/h2-7,9H,8,10H2,1H3,(H,19,21)
InChIKeyKMLTXRNOXHCDLX-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.47
Rot. Bonds7

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate (PubChem CID 7796356) has the molecular formula C17H15FN2O6 and a molecular weight of 362.31 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
PubChem CID7796356
Molecular FormulaC17H15FN2O6
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cc1ccccc1F
InChIInChI=1S/C17H15FN2O6/c1-25-15-7-6-12(20(23)24)9-14(15)19-16(21)10-26-17(22)8-11-4-2-3-5-13(11)18/h2-7,9H,8,10H2,1H3,(H,19,21)
InChIKeyKMLTXRNOXHCDLX-UHFFFAOYSA-N
XLogP2.47
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.47
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'}

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Related Compounds

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661210
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2126349
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 8765919
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612605
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528067
2-(2-aminoethoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 79464169
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate (CID 7796356) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cc1ccccc1F.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate?
The InChIKey is KMLTXRNOXHCDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O6/c1-25-15-7-6-12(20(23)24)9-14(15)19-16(21)10-26-17(22)8-11-4-2-3-5-13(11)18/h2-7,9H,8,10H2,1H3,(H,19,21).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate has a molecular weight of 362.31 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate is sourced from PubChem (CID 7796356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).