ethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate

C22H25NO2 — CID 134923810

IUPACethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate
SMILESCCOC(=O)/C=C(Cc1ccccc1)/C(C)=N/C(C)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-4-25-22(24)16-21(15-19-11-7-5-8-12-19)18(3)23-17(2)20-13-9-6-10-14-20/h5-14,16-17H,4,15H2,1-3H3/b21-16+,23-18+
InChIKeyHTGJKMUTWQDEPT-KSPUINSASA-N
MW335.45 g/mol
LogP4.94
Rot. Bonds7

About ethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate

ethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate (PubChem CID 134923810) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate
PubChem CID134923810
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Nameethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate
SMILESCCOC(=O)/C=C(Cc1ccccc1)/C(C)=N/C(C)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-4-25-22(24)16-21(15-19-11-7-5-8-12-19)18(3)23-17(2)20-13-9-6-10-14-20/h5-14,16-17H,4,15H2,1-3H3/b21-16+,23-18+
InChIKeyHTGJKMUTWQDEPT-KSPUINSASA-N
XLogP4.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate?
The IUPAC name of ethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate (CID 134923810) is ethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate.
What is the SMILES notation for ethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate?
The canonical SMILES for ethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate is CCOC(=O)/C=C(Cc1ccccc1)/C(C)=N/C(C)c1ccccc1.
What is the InChIKey of ethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate?
The InChIKey is HTGJKMUTWQDEPT-KSPUINSASA-N. The full InChI is InChI=1S/C22H25NO2/c1-4-25-22(24)16-21(15-19-11-7-5-8-12-19)18(3)23-17(2)20-13-9-6-10-14-20/h5-14,16-17H,4,15H2,1-3H3/b21-16+,23-18+.
What are the key properties of ethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate?
ethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate has a molecular weight of 335.45 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate is sourced from PubChem (CID 134923810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).