[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate

C19H17F3N2O6 — CID 55362007

IUPAC[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17F3N2O6/c1-3-29-16-9-4-12(10-15(16)24(27)28)18(26)30-11(2)17(25)23-14-7-5-13(6-8-14)19(20,21)22/h4-11H,3H2,1-2H3,(H,23,25)
InChIKeySXBJFBLLNJNCTP-UHFFFAOYSA-N
MW426.35 g/mol
LogP4.20
Rot. Bonds7

About [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate (PubChem CID 55362007) has the molecular formula C19H17F3N2O6 and a molecular weight of 426.35 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
PubChem CID55362007
Molecular FormulaC19H17F3N2O6
Molecular Weight426.35 g/mol
Exact Mass426.10
IUPAC Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17F3N2O6/c1-3-29-16-9-4-12(10-15(16)24(27)28)18(26)30-11(2)17(25)23-14-7-5-13(6-8-14)19(20,21)22/h4-11H,3H2,1-2H3,(H,23,25)
InChIKeySXBJFBLLNJNCTP-UHFFFAOYSA-N
XLogP4.20
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 54.20
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'}

Analyze [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306389
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306412
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390533
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809257
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389044
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306209
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809201
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42974360
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389182
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785878
1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
CID 2649894
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate (CID 55362007) is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is SXBJFBLLNJNCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O6/c1-3-29-16-9-4-12(10-15(16)24(27)28)18(26)30-11(2)17(25)23-14-7-5-13(6-8-14)19(20,21)22/h4-11H,3H2,1-2H3,(H,23,25).
What are the key properties of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate?
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 426.35 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 55362007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).