[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate

C17H14ClFN2O6 — CID 7234836

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
SMILESCc1ccc(Cl)c(OCC(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H14ClFN2O6/c1-10-2-4-12(18)15(6-10)26-9-17(23)27-8-16(22)20-11-3-5-13(19)14(7-11)21(24)25/h2-7H,8-9H2,1H3,(H,20,22)
InChIKeyYUPMNCDDVFKSGA-UHFFFAOYSA-N
MW396.76 g/mol
LogP3.26
Rot. Bonds7

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate (PubChem CID 7234836) 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-(2-chloro-5-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
PubChem CID7234836
Molecular FormulaC17H14ClFN2O6
Molecular Weight396.76 g/mol
Exact Mass396.05
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
SMILESCc1ccc(Cl)c(OCC(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H14ClFN2O6/c1-10-2-4-12(18)15(6-10)26-9-17(23)27-8-16(22)20-11-3-5-13(19)14(7-11)21(24)25/h2-7H,8-9H2,1H3,(H,20,22)
InChIKeyYUPMNCDDVFKSGA-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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-(2,4-dichlorophenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 2500769
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354895
methyl 4-[[2-[2-(2-chloro-5-methylphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7570532
2-(4-chloro-2,6-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 9212730
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 7973800
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7234812
2-(2-bromo-4-methylphenoxy)-N-(4-chloro-3-nitrophenyl)acetamide
CID 1185944
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7153111
N-(4-fluoro-3-nitrophenyl)-2-(2-fluorophenoxy)acetamide
CID 7478517
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23851547

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate (CID 7234836) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate is Cc1ccc(Cl)c(OCC(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate?
The InChIKey is YUPMNCDDVFKSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O6/c1-10-2-4-12(18)15(6-10)26-9-17(23)27-8-16(22)20-11-3-5-13(19)14(7-11)21(24)25/h2-7H,8-9H2,1H3,(H,20,22).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate has a molecular weight of 396.76 g/mol, XLogP of 3.26, 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-(2-chloro-5-methylphenoxy)acetate is sourced from PubChem (CID 7234836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).