dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate

C20H17F3N2O8 — CID 55405642

IUPACdimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C20H17F3N2O8/c1-31-18(27)11-7-12(19(28)32-2)9-14(8-11)33-17(26)5-6-24-15-4-3-13(20(21,22)23)10-16(15)25(29)30/h3-4,7-10,24H,5-6H2,1-2H3
InChIKeyNKPKEGSDMSSXAX-UHFFFAOYSA-N
MW470.36 g/mol
LogP3.59
Rot. Bonds8

About dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate

dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate (PubChem CID 55405642) has the molecular formula C20H17F3N2O8 and a molecular weight of 470.36 g/mol. Its IUPAC name is dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate
PubChem CID55405642
Molecular FormulaC20H17F3N2O8
Molecular Weight470.36 g/mol
Exact Mass470.09
IUPAC Namedimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C20H17F3N2O8/c1-31-18(27)11-7-12(19(28)32-2)9-14(8-11)33-17(26)5-6-24-15-4-3-13(20(21,22)23)10-16(15)25(29)30/h3-4,7-10,24H,5-6H2,1-2H3
InChIKeyNKPKEGSDMSSXAX-UHFFFAOYSA-N
XLogP3.59
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
CID 56580563
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate
CID 16797635
N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 51265088
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate
CID 142403238
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18284930
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate (CID 55405642) is dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate?
The InChIKey is NKPKEGSDMSSXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O8/c1-31-18(27)11-7-12(19(28)32-2)9-14(8-11)33-17(26)5-6-24-15-4-3-13(20(21,22)23)10-16(15)25(29)30/h3-4,7-10,24H,5-6H2,1-2H3.
What are the key properties of dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate?
dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate has a molecular weight of 470.36 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55405642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).