ethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate

C21H23NO2 — CID 134924314

IUPACethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate
SMILESCCOC(=O)/C=C(Cc1ccccc1)/C(C)=N/c1ccc(C)cc1
InChIInChI=1S/C21H23NO2/c1-4-24-21(23)15-19(14-18-8-6-5-7-9-18)17(3)22-20-12-10-16(2)11-13-20/h5-13,15H,4,14H2,1-3H3/b19-15+,22-17+
InChIKeyYOJCWWUNSHTWOO-YXQSZUIRSA-N
MW321.42 g/mol
LogP4.82
Rot. Bonds6

About ethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate

ethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate (PubChem CID 134924314) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate
PubChem CID134924314
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nameethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate
SMILESCCOC(=O)/C=C(Cc1ccccc1)/C(C)=N/c1ccc(C)cc1
InChIInChI=1S/C21H23NO2/c1-4-24-21(23)15-19(14-18-8-6-5-7-9-18)17(3)22-20-12-10-16(2)11-13-20/h5-13,15H,4,14H2,1-3H3/b19-15+,22-17+
InChIKeyYOJCWWUNSHTWOO-YXQSZUIRSA-N
XLogP4.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.82
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'}

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Related Compounds

2(5H)-Furanone,5-[(4-methylphenyl)imino]-
CID 286294
5-(3,4-Dimethylphenyl)iminofuran-2-one
CID 46881994
methyl (E,4E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate
CID 11149927
ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate
CID 44603969
2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate
CID 6475989
(E)-6-methyl-2-oxo-3-[1-(p-tolyliminio)ethyl]-2H-pyran-4-olate
CID 137274108
Ethyl 6-fluoro-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate
CID 22902260
Ethyl 7-fluoro-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate
CID 22902289
methyl N-(4-methylphenyl)-3-oxoprop-2-enimidate
CID 10487883
Methyl 3-(4-methylphenyl)iminoprop-2-enoate
CID 10631495
5-(2-Methylphenyl)iminofuran-2-one
CID 15134475
methyl (E)-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-enoate
CID 15151169

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate?
The IUPAC name of ethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate (CID 134924314) is ethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate.
What is the SMILES notation for ethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate?
The canonical SMILES for ethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate is CCOC(=O)/C=C(Cc1ccccc1)/C(C)=N/c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate?
The InChIKey is YOJCWWUNSHTWOO-YXQSZUIRSA-N. The full InChI is InChI=1S/C21H23NO2/c1-4-24-21(23)15-19(14-18-8-6-5-7-9-18)17(3)22-20-12-10-16(2)11-13-20/h5-13,15H,4,14H2,1-3H3/b19-15+,22-17+.
What are the key properties of ethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate?
ethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate has a molecular weight of 321.42 g/mol, XLogP of 4.82, 6 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-(4-methylphenyl)iminopent-2-enoate is sourced from PubChem (CID 134924314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).