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

C19H19ClN2O6 — CID 7997971

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H19ClN2O6/c1-11-6-12(2)19(13(3)7-11)28-10-18(24)27-9-17(23)21-15-5-4-14(20)8-16(15)22(25)26/h4-8H,9-10H2,1-3H3,(H,21,23)
InChIKeyAQINMIHCOKCHQW-UHFFFAOYSA-N
MW406.82 g/mol
LogP3.73
Rot. Bonds7

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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate (PubChem CID 7997971) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
PubChem CID7997971
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H19ClN2O6/c1-11-6-12(2)19(13(3)7-11)28-10-18(24)27-9-17(23)21-15-5-4-14(20)8-16(15)22(25)26/h4-8H,9-10H2,1-3H3,(H,21,23)
InChIKeyAQINMIHCOKCHQW-UHFFFAOYSA-N
XLogP3.73
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.73
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-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23851547
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791752
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073209
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840762
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997982
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide
CID 4512787
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7804021
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853375
N-(4-chloro-2-nitrophenyl)-2-ethoxyacetamide
CID 60719107
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631644

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate (CID 7997971) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate is Cc1cc(C)c(OCC(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The InChIKey is AQINMIHCOKCHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-11-6-12(2)19(13(3)7-11)28-10-18(24)27-9-17(23)21-15-5-4-14(20)8-16(15)22(25)26/h4-8H,9-10H2,1-3H3,(H,21,23).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate has a molecular weight of 406.82 g/mol, XLogP of 3.73, 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-(2,4,6-trimethylphenoxy)acetate is sourced from PubChem (CID 7997971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).