[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate

C18H17FN2O6 — CID 8528096

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C18H17FN2O6/c1-11-4-3-5-12(2)18(11)27-10-17(23)26-9-16(22)20-15-8-13(21(24)25)6-7-14(15)19/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyBTWWXRWPVGUIJP-UHFFFAOYSA-N
MW376.34 g/mol
LogP2.91
Rot. Bonds7

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate (PubChem CID 8528096) has the molecular formula C18H17FN2O6 and a molecular weight of 376.34 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
PubChem CID8528096
Molecular FormulaC18H17FN2O6
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C18H17FN2O6/c1-11-4-3-5-12(2)18(11)27-10-17(23)26-9-16(22)20-15-8-13(21(24)25)6-7-14(15)19/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyBTWWXRWPVGUIJP-UHFFFAOYSA-N
XLogP2.91
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 52.91
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'}

Analyze [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528067
3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide
CID 52696119
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842444
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 2583307
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
CID 2667528
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2601605
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840305
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 4553049
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997982
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
N-(2,5-difluorophenyl)-2-(2,6-dimethylphenoxy)acetamide
CID 2711364
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate (CID 8528096) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate is Cc1cccc(C)c1OCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is BTWWXRWPVGUIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O6/c1-11-4-3-5-12(2)18(11)27-10-17(23)26-9-16(22)20-15-8-13(21(24)25)6-7-14(15)19/h3-8H,9-10H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 376.34 g/mol, XLogP of 2.91, 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-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 8528096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).