[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

C20H14F3N3O7 — CID 55322590

IUPAC[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C20H14F3N3O7/c1-9(16(27)24-15-6-4-11(26(31)32)8-14(15)20(21,22)23)33-19(30)10-3-5-12-13(7-10)18(29)25(2)17(12)28/h3-9H,1-2H3,(H,24,27)
InChIKeyBFIBZPLDEBKEGK-UHFFFAOYSA-N
MW465.34 g/mol
LogP3.02
Rot. Bonds5

About [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55322590) has the molecular formula C20H14F3N3O7 and a molecular weight of 465.34 g/mol. Its IUPAC name is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID55322590
Molecular FormulaC20H14F3N3O7
Molecular Weight465.34 g/mol
Exact Mass465.08
IUPAC Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C20H14F3N3O7/c1-9(16(27)24-15-6-4-11(26(31)32)8-14(15)20(21,22)23)33-19(30)10-3-5-12-13(7-10)18(29)25(2)17(12)28/h3-9H,1-2H3,(H,24,27)
InChIKeyBFIBZPLDEBKEGK-UHFFFAOYSA-N
XLogP3.02
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 53.02
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018507
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 55315011
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 5024646
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631539
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 40984932
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815147
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019398
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 46786764
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 41094039
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55307869
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7505963
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301

Frequently Asked Questions

What is the IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 55322590) is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is BFIBZPLDEBKEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O7/c1-9(16(27)24-15-6-4-11(26(31)32)8-14(15)20(21,22)23)33-19(30)10-3-5-12-13(7-10)18(29)25(2)17(12)28/h3-9H,1-2H3,(H,24,27).
What are the key properties of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 465.34 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55322590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).