dimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate

C21H25F3N2O5 — CID 135001906

IUPACdimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)O/C1=N\N(C(C)C)C(C)C
InChIInChI=1S/C21H25F3N2O5/c1-11(2)26(12(3)4)25-18-16(20(28)30-6)15(19(27)29-5)17(31-18)13-7-9-14(10-8-13)21(22,23)24/h7-12,17H,1-6H3/b25-18-
InChIKeyMYNSJISFPSWFIL-BWAHOGKJSA-N
MW442.43 g/mol
LogP3.85
Rot. Bonds6

About dimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate

dimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate (PubChem CID 135001906) has the molecular formula C21H25F3N2O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is dimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate
PubChem CID135001906
Molecular FormulaC21H25F3N2O5
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Namedimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)O/C1=N\N(C(C)C)C(C)C
InChIInChI=1S/C21H25F3N2O5/c1-11(2)26(12(3)4)25-18-16(20(28)30-6)15(19(27)29-5)17(31-18)13-7-9-14(10-8-13)21(22,23)24/h7-12,17H,1-6H3/b25-18-
InChIKeyMYNSJISFPSWFIL-BWAHOGKJSA-N
XLogP3.85
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate?
The IUPAC name of dimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate (CID 135001906) is dimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)O/C1=N\N(C(C)C)C(C)C.
What is the InChIKey of dimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate?
The InChIKey is MYNSJISFPSWFIL-BWAHOGKJSA-N. The full InChI is InChI=1S/C21H25F3N2O5/c1-11(2)26(12(3)4)25-18-16(20(28)30-6)15(19(27)29-5)17(31-18)13-7-9-14(10-8-13)21(22,23)24/h7-12,17H,1-6H3/b25-18-.
What are the key properties of dimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate?
dimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate has a molecular weight of 442.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5Z)-5-[di(propan-2-yl)hydrazinylidene]-2-[4-(trifluoromethyl)phenyl]-2H-furan-3,4-dicarboxylate is sourced from PubChem (CID 135001906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).