[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

C21H20F3N3O7 — CID 16591950

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESO=C(COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20F3N3O7/c22-21(23,24)14-2-3-15(16(10-14)27(30)31)26-11-20(29)34-12-19(28)25-6-5-13-1-4-17-18(9-13)33-8-7-32-17/h1-4,9-10,26H,5-8,11-12H2,(H,25,28)
InChIKeyVDYHNTBPJDXFLF-UHFFFAOYSA-N
MW483.40 g/mol
LogP2.70
Rot. Bonds9

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (PubChem CID 16591950) has the molecular formula C21H20F3N3O7 and a molecular weight of 483.40 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
PubChem CID16591950
Molecular FormulaC21H20F3N3O7
Molecular Weight483.40 g/mol
Exact Mass483.13
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESO=C(COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20F3N3O7/c22-21(23,24)14-2-3-15(16(10-14)27(30)31)26-11-20(29)34-12-19(28)25-6-5-13-1-4-17-18(9-13)33-8-7-32-17/h1-4,9-10,26H,5-8,11-12H2,(H,25,28)
InChIKeyVDYHNTBPJDXFLF-UHFFFAOYSA-N
XLogP2.70
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 75415547
[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4299354
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 16595360
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 16596470
(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18284930
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4673786
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 16595965
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7175615
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4885391
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655698
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (CID 16591950) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is O=C(COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The InChIKey is VDYHNTBPJDXFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O7/c22-21(23,24)14-2-3-15(16(10-14)27(30)31)26-11-20(29)34-12-19(28)25-6-5-13-1-4-17-18(9-13)33-8-7-32-17/h1-4,9-10,26H,5-8,11-12H2,(H,25,28).
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate has a molecular weight of 483.40 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 16591950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).