[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate

C22H15F3N2O5 — CID 5080642

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15F3N2O5/c23-22(24,25)15-7-5-14(6-8-15)18-3-1-2-4-19(18)21(29)32-13-20(28)26-16-9-11-17(12-10-16)27(30)31/h1-12H,13H2,(H,26,28)
InChIKeyYRBIHCHJGJTSNT-UHFFFAOYSA-N
MW444.37 g/mol
LogP5.08
Rot. Bonds6

About [2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate

[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 5080642) has the molecular formula C22H15F3N2O5 and a molecular weight of 444.37 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID5080642
Molecular FormulaC22H15F3N2O5
Molecular Weight444.37 g/mol
Exact Mass444.09
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15F3N2O5/c23-22(24,25)15-7-5-14(6-8-15)18-3-1-2-4-19(18)21(29)32-13-20(28)26-16-9-11-17(12-10-16)27(30)31/h1-12H,13H2,(H,26,28)
InChIKeyYRBIHCHJGJTSNT-UHFFFAOYSA-N
XLogP5.08
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 55.08
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-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2432236
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate
CID 7149101
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxybenzoate
CID 7485742
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 42964864
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] naphthalene-1-carboxylate
CID 2344876
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2441220
[2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2406143
2-(4-nitroanilino)ethyl 2-phenylbenzoate
CID 134092607
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate
CID 2091999
[2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066025
[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503635
[2-(4-acetamidoanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229255

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 5080642) is [2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate is O=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is YRBIHCHJGJTSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O5/c23-22(24,25)15-7-5-14(6-8-15)18-3-1-2-4-19(18)21(29)32-13-20(28)26-16-9-11-17(12-10-16)27(30)31/h1-12H,13H2,(H,26,28).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 444.37 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 5080642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).