ethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate

C20H18F6N2O3 — CID 88796860

IUPACethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate
SMILESCCOC(=O)/C(Cc1ccccc1)=N\Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H18F6N2O3/c1-2-31-17(29)16(12-13-6-4-3-5-7-13)28-27-15-10-8-14(9-11-15)18(30,19(21,22)23)20(24,25)26/h3-11,27,30H,2,12H2,1H3/b28-16-
InChIKeyWOWXMNZIBSAWLF-NTFVMDSBSA-N
MW448.36 g/mol
LogP4.57
Rot. Bonds7

About ethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate

ethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate (PubChem CID 88796860) has the molecular formula C20H18F6N2O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is ethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate
PubChem CID88796860
Molecular FormulaC20H18F6N2O3
Molecular Weight448.36 g/mol
Exact Mass448.12
IUPAC Nameethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate
SMILESCCOC(=O)/C(Cc1ccccc1)=N\Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H18F6N2O3/c1-2-31-17(29)16(12-13-6-4-3-5-7-13)28-27-15-10-8-14(9-11-15)18(30,19(21,22)23)20(24,25)26/h3-11,27,30H,2,12H2,1H3/b28-16-
InChIKeyWOWXMNZIBSAWLF-NTFVMDSBSA-N
XLogP4.57
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl (2E)-3-phenyl-2-(phenylhydrazinylidene)propanoate
CID 11616153
ethyl (2E)-2-[(4-tert-butylphenyl)hydrazinylidene]propanoate
CID 5377178
3-phenyl-2-(phenylhydrazinylidene)propanoyl chloride
CID 131710018
ethyl 2-chloro-2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]acetate
CID 75076919
methyl (2E)-2-(phenylhydrazinylidene)-3-(4-phenylmethoxyphenyl)propanoate
CID 101385943
ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653
ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate
CID 71505976
methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid
CID 159507354
ethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate
CID 42108517
(4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid
CID 15703038
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
CID 170166266
ethyl 2-chloro-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2761310

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate?
The IUPAC name of ethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate (CID 88796860) is ethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate?
The canonical SMILES for ethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate is CCOC(=O)/C(Cc1ccccc1)=N\Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of ethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate?
The InChIKey is WOWXMNZIBSAWLF-NTFVMDSBSA-N. The full InChI is InChI=1S/C20H18F6N2O3/c1-2-31-17(29)16(12-13-6-4-3-5-7-13)28-27-15-10-8-14(9-11-15)18(30,19(21,22)23)20(24,25)26/h3-11,27,30H,2,12H2,1H3/b28-16-.
What are the key properties of ethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate?
ethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate has a molecular weight of 448.36 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate is sourced from PubChem (CID 88796860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).