[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate

C18H17FN2O6 — CID 7842445

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
SMILESCc1cc(NC(=O)COC(=O)COc2ccccc2F)c([N+](=O)[O-])cc1C
InChIInChI=1S/C18H17FN2O6/c1-11-7-14(15(21(24)25)8-12(11)2)20-17(22)9-27-18(23)10-26-16-6-4-3-5-13(16)19/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyWMAAJSUCQNANCF-UHFFFAOYSA-N
MW376.34 g/mol
LogP2.91
Rot. Bonds7

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate (PubChem CID 7842445) has the molecular formula C18H17FN2O6 and a molecular weight of 376.34 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
PubChem CID7842445
Molecular FormulaC18H17FN2O6
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
SMILESCc1cc(NC(=O)COC(=O)COc2ccccc2F)c([N+](=O)[O-])cc1C
InChIInChI=1S/C18H17FN2O6/c1-11-7-14(15(21(24)25)8-12(11)2)20-17(22)9-27-18(23)10-26-16-6-4-3-5-13(16)19/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyWMAAJSUCQNANCF-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'}

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Related Compounds

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842444
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8924023
2-(2-bromophenoxy)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 7466857
[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626764
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626465
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854012
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7804021
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 23790997
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626827
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(2-fluorophenoxy)acetate
CID 7842401
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7266186
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 8526792

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate (CID 7842445) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate is Cc1cc(NC(=O)COC(=O)COc2ccccc2F)c([N+](=O)[O-])cc1C.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
The InChIKey is WMAAJSUCQNANCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O6/c1-11-7-14(15(21(24)25)8-12(11)2)20-17(22)9-27-18(23)10-26-16-6-4-3-5-13(16)19/h3-8H,9-10H2,1-2H3,(H,20,22).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)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-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate is sourced from PubChem (CID 7842445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).