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

C22H22F3NO2 — CID 154721173

IUPACethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate
SMILESCCOC(=O)C(C/C=C/c1ccc(C)cc1)(/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H22F3NO2/c1-3-28-20(27)21(22(23,24)25,26-16-19-8-5-4-6-9-19)15-7-10-18-13-11-17(2)12-14-18/h4-14,16H,3,15H2,1-2H3/b10-7+,26-16+
InChIKeyXUZYQXBKHNBQCO-YQDLVZDASA-N
MW389.42 g/mol
LogP5.38
Rot. Bonds7

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

ethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate (PubChem CID 154721173) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate
PubChem CID154721173
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Nameethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate
SMILESCCOC(=O)C(C/C=C/c1ccc(C)cc1)(/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H22F3NO2/c1-3-28-20(27)21(22(23,24)25,26-16-19-8-5-4-6-9-19)15-7-10-18-13-11-17(2)12-14-18/h4-14,16H,3,15H2,1-2H3/b10-7+,26-16+
InChIKeyXUZYQXBKHNBQCO-YQDLVZDASA-N
XLogP5.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-(diphenylmethyleneamino)acetate
CID 319508
Tert-butyl 2-((diphenylmethylene)amino)-5,5,5-trifluoropentanoate
CID 86695928
N-[4-(Trifluoromethyl)benzylidene]glycine ethyl ester
CID 11010696
Methyl 2-[4-(trifluoromethyl)benzylideneamino]ethanoate
CID 12118003
Methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate
CID 13240769
(R,S)-2-(Benzylidene-amino)-3-methyl-butyric acid methyl ester
CID 11806192
ethyl Nalpha diphenylmethylene-L-alaninate
CID 10085120
Ethyl 2-[(diphenylmethylene)amino]-4-pentenoate
CID 10470478
n-(Diphenylmethylene)-4-fluoro-dl-leucine, ethyl ester
CID 118703503
Methyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate
CID 11858768
Diethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate
CID 25147329
Ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate
CID 85214610

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate (CID 154721173) is ethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate is CCOC(=O)C(C/C=C/c1ccc(C)cc1)(/N=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is XUZYQXBKHNBQCO-YQDLVZDASA-N. The full InChI is InChI=1S/C22H22F3NO2/c1-3-28-20(27)21(22(23,24)25,26-16-19-8-5-4-6-9-19)15-7-10-18-13-11-17(2)12-14-18/h4-14,16H,3,15H2,1-2H3/b10-7+,26-16+.
What are the key properties of ethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate?
ethyl (E)-2-(benzylideneamino)-5-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 389.42 g/mol, XLogP of 5.38, 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-(4-methylphenyl)-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 154721173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).