ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate

C21H20F3NO2 — CID 154721172

IUPACethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
SMILESCCOC(=O)C(C/C=C/c1ccccc1)(/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H20F3NO2/c1-2-27-19(26)20(21(22,23)24,25-16-18-12-7-4-8-13-18)15-9-14-17-10-5-3-6-11-17/h3-14,16H,2,15H2,1H3/b14-9+,25-16+
InChIKeyXODRPFWVJIJMSQ-RMQWKZBYSA-N
MW375.39 g/mol
LogP5.07
Rot. Bonds7

About ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate

ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate (PubChem CID 154721172) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
PubChem CID154721172
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Nameethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
SMILESCCOC(=O)C(C/C=C/c1ccccc1)(/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H20F3NO2/c1-2-27-19(26)20(21(22,23)24,25-16-18-12-7-4-8-13-18)15-9-14-17-10-5-3-6-11-17/h3-14,16H,2,15H2,1H3/b14-9+,25-16+
InChIKeyXODRPFWVJIJMSQ-RMQWKZBYSA-N
XLogP5.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.39
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate (CID 154721172) is ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate is CCOC(=O)C(C/C=C/c1ccccc1)(/N=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is XODRPFWVJIJMSQ-RMQWKZBYSA-N. The full InChI is InChI=1S/C21H20F3NO2/c1-2-27-19(26)20(21(22,23)24,25-16-18-12-7-4-8-13-18)15-9-14-17-10-5-3-6-11-17/h3-14,16H,2,15H2,1H3/b14-9+,25-16+.
What are the key properties of ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate?
ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 375.39 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 154721172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).