[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate

C17H15FN2O6 — CID 7840305

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
SMILESCOc1cccc(CC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c1
InChIInChI=1S/C17H15FN2O6/c1-25-13-4-2-3-11(7-13)8-17(22)26-10-16(21)19-15-9-12(20(23)24)5-6-14(15)18/h2-7,9H,8,10H2,1H3,(H,19,21)
InChIKeyPIXKSQODMMFMRU-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.47
Rot. Bonds7

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

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate (PubChem CID 7840305) has the molecular formula C17H15FN2O6 and a molecular weight of 362.31 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
PubChem CID7840305
Molecular FormulaC17H15FN2O6
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
SMILESCOc1cccc(CC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c1
InChIInChI=1S/C17H15FN2O6/c1-25-13-4-2-3-11(7-13)8-17(22)26-10-16(21)19-15-9-12(20(23)24)5-6-14(15)18/h2-7,9H,8,10H2,1H3,(H,19,21)
InChIKeyPIXKSQODMMFMRU-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-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7834140
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 8792849
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2355473
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705057
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528096
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064816
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531065
3-(3,5-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)propanamide
CID 134044495
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796356
[2-(4-fluoroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840231

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate (CID 7840305) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate is COc1cccc(CC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c1.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate?
The InChIKey is PIXKSQODMMFMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O6/c1-25-13-4-2-3-11(7-13)8-17(22)26-10-16(21)19-15-9-12(20(23)24)5-6-14(15)18/h2-7,9H,8,10H2,1H3,(H,19,21).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)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-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate is sourced from PubChem (CID 7840305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).