[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate

C17H14ClFN2O6 — CID 55323709

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
SMILESCC(Oc1cccc(Cl)c1)C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClFN2O6/c1-10(27-13-4-2-3-11(18)7-13)17(23)26-9-16(22)20-12-5-6-14(19)15(8-12)21(24)25/h2-8,10H,9H2,1H3,(H,20,22)
InChIKeyNRYXCDBITRPXDT-UHFFFAOYSA-N
MW396.76 g/mol
LogP3.34
Rot. Bonds7

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate (PubChem CID 55323709) has the molecular formula C17H14ClFN2O6 and a molecular weight of 396.76 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
PubChem CID55323709
Molecular FormulaC17H14ClFN2O6
Molecular Weight396.76 g/mol
Exact Mass396.05
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
SMILESCC(Oc1cccc(Cl)c1)C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClFN2O6/c1-10(27-13-4-2-3-11(18)7-13)17(23)26-9-16(22)20-12-5-6-14(19)15(8-12)21(24)25/h2-8,10H,9H2,1H3,(H,20,22)
InChIKeyNRYXCDBITRPXDT-UHFFFAOYSA-N
XLogP3.34
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 53.34
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-(3-chlorophenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 26696782
N-(4-chloro-3-nitrophenyl)-2-(3-chlorophenoxy)propanamide
CID 5206007
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927018
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
CID 46793726
N-(4-fluoro-3-nitrophenyl)-2-(3-methoxyphenoxy)acetamide
CID 112787411
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862700
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-(3-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867150
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
2-(2,4-dichlorophenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 2500769
2-(4-chloro-2,6-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 9212730

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate (CID 55323709) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate is CC(Oc1cccc(Cl)c1)C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate?
The InChIKey is NRYXCDBITRPXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O6/c1-10(27-13-4-2-3-11(18)7-13)17(23)26-9-16(22)20-12-5-6-14(19)15(8-12)21(24)25/h2-8,10H,9H2,1H3,(H,20,22).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate has a molecular weight of 396.76 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate is sourced from PubChem (CID 55323709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).