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

C16H12ClFN2O5 — CID 7759377

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(F)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN2O5/c17-11-3-6-13(14(8-11)20(23)24)19-15(21)9-25-16(22)7-10-1-4-12(18)5-2-10/h1-6,8H,7,9H2,(H,19,21)
InChIKeyPQIIAPKYTBAGIO-UHFFFAOYSA-N
MW366.73 g/mol
LogP3.11
Rot. Bonds6

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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate (PubChem CID 7759377) has the molecular formula C16H12ClFN2O5 and a molecular weight of 366.73 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
PubChem CID7759377
Molecular FormulaC16H12ClFN2O5
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(F)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN2O5/c17-11-3-6-13(14(8-11)20(23)24)19-15(21)9-25-16(22)7-10-1-4-12(18)5-2-10/h1-6,8H,7,9H2,(H,19,21)
InChIKeyPQIIAPKYTBAGIO-UHFFFAOYSA-N
XLogP3.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791752
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 4854024
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718393
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655698
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663913
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4551993
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31666110
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791322
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 4024306
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23851547
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8671882

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate (CID 7759377) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate is O=C(COC(=O)Cc1ccc(F)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The InChIKey is PQIIAPKYTBAGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O5/c17-11-3-6-13(14(8-11)20(23)24)19-15(21)9-25-16(22)7-10-1-4-12(18)5-2-10/h1-6,8H,7,9H2,(H,19,21).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate has a molecular weight of 366.73 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 7759377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).