[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

C16H11Cl2FN2O5 — CID 7718393

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1c(F)cccc1Cl)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11Cl2FN2O5/c17-9-4-5-13(14(6-9)21(24)25)20-15(22)8-26-16(23)7-10-11(18)2-1-3-12(10)19/h1-6H,7-8H2,(H,20,22)
InChIKeyCXXAVDVTXLGEMJ-UHFFFAOYSA-N
MW401.18 g/mol
LogP3.77
Rot. Bonds6

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 7718393) has the molecular formula C16H11Cl2FN2O5 and a molecular weight of 401.18 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID7718393
Molecular FormulaC16H11Cl2FN2O5
Molecular Weight401.18 g/mol
Exact Mass400.00
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1c(F)cccc1Cl)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11Cl2FN2O5/c17-9-4-5-13(14(6-9)21(24)25)20-15(22)8-26-16(23)7-10-11(18)2-1-3-12(10)19/h1-6H,7-8H2,(H,20,22)
InChIKeyCXXAVDVTXLGEMJ-UHFFFAOYSA-N
XLogP3.77
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.18
LogP ≤ 53.77
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-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718394
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718199
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791752
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23851547
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485682
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2386397
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
methyl 2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7718380
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718355
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8853834
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655698

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (CID 7718393) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is O=C(COC(=O)Cc1c(F)cccc1Cl)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is CXXAVDVTXLGEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN2O5/c17-9-4-5-13(14(6-9)21(24)25)20-15(22)8-26-16(23)7-10-11(18)2-1-3-12(10)19/h1-6H,7-8H2,(H,20,22).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 401.18 g/mol, XLogP of 3.77, 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-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 7718393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).