dimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate

C41H29F6N11O14 — CID 11980322

IUPACdimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c(CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)Nc2cccc(C(F)(F)F)c2)nc1CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C41H29F6N11O14/c1-71-38(61)26-17-27(39(62)72-2)31(19-33(37(60)49-23-8-4-6-21(14-23)41(45,46)47)54-52-29-12-10-25(56(65)66)16-35(29)58(69)70)50-30(26)18-32(36(59)48-22-7-3-5-20(13-22)40(42,43)44)53-51-28-11-9-24(55(63)64)15-34(28)57(67)68/h3-17,51-52H,18-19H2,1-2H3,(H,48,59)(H,49,60)
InChIKeyLFMYDZYIINSCBQ-UHFFFAOYSA-N
MW1013.73 g/mol
LogP7.62
Rot. Bonds18

About dimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate

dimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate (PubChem CID 11980322) has the molecular formula C41H29F6N11O14 and a molecular weight of 1013.73 g/mol. Its IUPAC name is dimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate
PubChem CID11980322
Molecular FormulaC41H29F6N11O14
Molecular Weight1013.73 g/mol
Exact Mass1013.18
IUPAC Namedimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c(CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)Nc2cccc(C(F)(F)F)c2)nc1CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C41H29F6N11O14/c1-71-38(61)26-17-27(39(62)72-2)31(19-33(37(60)49-23-8-4-6-21(14-23)41(45,46)47)54-52-29-12-10-25(56(65)66)16-35(29)58(69)70)50-30(26)18-32(36(59)48-22-7-3-5-20(13-22)40(42,43)44)53-51-28-11-9-24(55(63)64)15-34(28)57(67)68/h3-17,51-52H,18-19H2,1-2H3,(H,48,59)(H,49,60)
InChIKeyLFMYDZYIINSCBQ-UHFFFAOYSA-N
XLogP7.62
TPSA345.03 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.73
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
N-(2-methoxy-4-nitrophenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 4792980
methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 138395566
2-(2-methyl-4-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1406683
N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8966109
2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440
dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate
CID 23265733
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126090917
dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
CID 108501394

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate (CID 11980322) is dimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate is COC(=O)c1cc(C(=O)OC)c(CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)Nc2cccc(C(F)(F)F)c2)nc1CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of dimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate?
The InChIKey is LFMYDZYIINSCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29F6N11O14/c1-71-38(61)26-17-27(39(62)72-2)31(19-33(37(60)49-23-8-4-6-21(14-23)41(45,46)47)54-52-29-12-10-25(56(65)66)16-35(29)58(69)70)50-30(26)18-32(36(59)48-22-7-3-5-20(13-22)40(42,43)44)53-51-28-11-9-24(55(63)64)15-34(28)57(67)68/h3-17,51-52H,18-19H2,1-2H3,(H,48,59)(H,49,60).
What are the key properties of dimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate?
dimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate has a molecular weight of 1013.73 g/mol, XLogP of 7.62, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 11980322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).