[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate

C18H15F3N2O6S — CID 27985221

IUPAC[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc(SC(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15F3N2O6S/c1-2-28-12-5-8-14(15(9-12)23(26)27)22-16(24)10-29-17(25)11-3-6-13(7-4-11)30-18(19,20)21/h3-9H,2,10H2,1H3,(H,22,24)
InChIKeyVZSRAZWBEDLXCO-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.40
Rot. Bonds8

About [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate

[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate (PubChem CID 27985221) has the molecular formula C18H15F3N2O6S and a molecular weight of 444.39 g/mol. Its IUPAC name is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
PubChem CID27985221
Molecular FormulaC18H15F3N2O6S
Molecular Weight444.39 g/mol
Exact Mass444.06
IUPAC Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc(SC(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15F3N2O6S/c1-2-28-12-5-8-14(15(9-12)23(26)27)22-16(24)10-29-17(25)11-3-6-13(7-4-11)30-18(19,20)21/h3-9H,2,10H2,1H3,(H,22,24)
InChIKeyVZSRAZWBEDLXCO-UHFFFAOYSA-N
XLogP4.40
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16961002
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 33479245
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35588083
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 4281873
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 55394390
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
2-O-[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30209850
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18192393

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate (CID 27985221) is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate is CCOc1ccc(NC(=O)COC(=O)c2ccc(SC(F)(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate?
The InChIKey is VZSRAZWBEDLXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O6S/c1-2-28-12-5-8-14(15(9-12)23(26)27)22-16(24)10-29-17(25)11-3-6-13(7-4-11)30-18(19,20)21/h3-9H,2,10H2,1H3,(H,22,24).
What are the key properties of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate?
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate has a molecular weight of 444.39 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 27985221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).