ethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate

C23H25N3O3 — CID 42108517

IUPACethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N\Nc1ccc([C@@](C#N)(C(=O)C(C)C)c2ccccc2)cc1
InChIInChI=1S/C23H25N3O3/c1-5-29-22(28)17(4)25-26-20-13-11-19(12-14-20)23(15-24,21(27)16(2)3)18-9-7-6-8-10-18/h6-14,16,26H,5H2,1-4H3/b25-17-/t23-/m0/s1
InChIKeySWXWVEIYKMQZOL-XQGNUGGCSA-N
MW391.47 g/mol
LogP4.07
Rot. Bonds8

About ethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate

ethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate (PubChem CID 42108517) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate
PubChem CID42108517
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nameethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N\Nc1ccc([C@@](C#N)(C(=O)C(C)C)c2ccccc2)cc1
InChIInChI=1S/C23H25N3O3/c1-5-29-22(28)17(4)25-26-20-13-11-19(12-14-20)23(15-24,21(27)16(2)3)18-9-7-6-8-10-18/h6-14,16,26H,5H2,1-4H3/b25-17-/t23-/m0/s1
InChIKeySWXWVEIYKMQZOL-XQGNUGGCSA-N
XLogP4.07
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-[(4-tert-butylphenyl)hydrazinylidene]propanoate
CID 5377178
ethyl 2-[(2-methoxyphenyl)hydrazinylidene]propanoate
CID 85436397
ethyl (2Z)-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hydrazinylidene]-3-phenylpropanoate
CID 88796860
ethyl 2-(acridin-3-ylhydrazinylidene)propanoate
CID 23267688
ethyl (2E)-3-phenyl-2-(phenylhydrazinylidene)propanoate
CID 11616153
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
ethyl (2R)-2-cyano-2-naphthalen-2-yl-2-phenylacetate
CID 101110607
ethyl 2-diphenylphosphoryl-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 3325891
ethyl (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
CID 139126030
ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate
CID 6516323
ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 5357576

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate?
The IUPAC name of ethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate (CID 42108517) is ethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate?
The canonical SMILES for ethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate is CCOC(=O)/C(C)=N\Nc1ccc([C@@](C#N)(C(=O)C(C)C)c2ccccc2)cc1.
What is the InChIKey of ethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate?
The InChIKey is SWXWVEIYKMQZOL-XQGNUGGCSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-5-29-22(28)17(4)25-26-20-13-11-19(12-14-20)23(15-24,21(27)16(2)3)18-9-7-6-8-10-18/h6-14,16,26H,5H2,1-4H3/b25-17-/t23-/m0/s1.
What are the key properties of ethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate?
ethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate has a molecular weight of 391.47 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[[4-[(1S)-1-cyano-3-methyl-2-oxo-1-phenylbutyl]phenyl]hydrazinylidene]propanoate is sourced from PubChem (CID 42108517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).