[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate

C16H12ClFN2O6 — CID 7791752

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(F)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN2O6/c17-10-1-6-13(14(7-10)20(23)24)19-15(21)8-26-16(22)9-25-12-4-2-11(18)3-5-12/h1-7H,8-9H2,(H,19,21)
InChIKeyKCNSQAQNTWDXLT-UHFFFAOYSA-N
MW382.73 g/mol
LogP2.95
Rot. Bonds7

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate (PubChem CID 7791752) has the molecular formula C16H12ClFN2O6 and a molecular weight of 382.73 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
PubChem CID7791752
Molecular FormulaC16H12ClFN2O6
Molecular Weight382.73 g/mol
Exact Mass382.04
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(F)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN2O6/c17-10-1-6-13(14(7-10)20(23)24)19-15(21)8-26-16(22)9-25-12-4-2-11(18)3-5-12/h1-7H,8-9H2,(H,19,21)
InChIKeyKCNSQAQNTWDXLT-UHFFFAOYSA-N
XLogP2.95
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.73
LogP ≤ 52.95
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-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791322
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23851547
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31666110
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840762
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997971
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791318
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663913
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073209
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718393
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate (CID 7791752) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate is O=C(COC(=O)COc1ccc(F)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
The InChIKey is KCNSQAQNTWDXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O6/c17-10-1-6-13(14(7-10)20(23)24)19-15(21)8-26-16(22)9-25-12-4-2-11(18)3-5-12/h1-7H,8-9H2,(H,19,21).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate has a molecular weight of 382.73 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate is sourced from PubChem (CID 7791752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).