diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate

C21H20F3NO6 — CID 86621669

IUPACdiethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C21H20F3NO6/c1-3-30-19(26)17(20(27)31-4-2)12-15-11-14(7-10-18(15)25(28)29)13-5-8-16(9-6-13)21(22,23)24/h5-11,17H,3-4,12H2,1-2H3
InChIKeyVKWPDKKCYJUYBW-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.57
Rot. Bonds8

About diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate

diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate (PubChem CID 86621669) has the molecular formula C21H20F3NO6 and a molecular weight of 439.39 g/mol. Its IUPAC name is diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate
PubChem CID86621669
Molecular FormulaC21H20F3NO6
Molecular Weight439.39 g/mol
Exact Mass439.12
IUPAC Namediethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C21H20F3NO6/c1-3-30-19(26)17(20(27)31-4-2)12-15-11-14(7-10-18(15)25(28)29)13-5-8-16(9-6-13)21(22,23)24/h5-11,17H,3-4,12H2,1-2H3
InChIKeyVKWPDKKCYJUYBW-UHFFFAOYSA-N
XLogP4.57
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate
CID 112557914
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 19990445
diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate
CID 59504548
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 121216107
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate (CID 86621669) is diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate is CCOC(=O)C(Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate?
The InChIKey is VKWPDKKCYJUYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO6/c1-3-30-19(26)17(20(27)31-4-2)12-15-11-14(7-10-18(15)25(28)29)13-5-8-16(9-6-13)21(22,23)24/h5-11,17H,3-4,12H2,1-2H3.
What are the key properties of diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate?
diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate has a molecular weight of 439.39 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate is sourced from PubChem (CID 86621669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).