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

C15H19NO2 — CID 101092752

IUPACethyl (E)-3-methyl-4-(4-methylphenyl)iminopent-2-enoate
SMILESCCOC(=O)/C=C(C)/C(C)=N/c1ccc(C)cc1
InChIInChI=1S/C15H19NO2/c1-5-18-15(17)10-12(3)13(4)16-14-8-6-11(2)7-9-14/h6-10H,5H2,1-4H3/b12-10+,16-13+
InChIKeyOFBDNHMSTNRYLA-XBKMVRDJSA-N
MW245.32 g/mol
LogP3.60
Rot. Bonds4

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

ethyl (E)-3-methyl-4-(4-methylphenyl)iminopent-2-enoate (PubChem CID 101092752) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl (E)-3-methyl-4-(4-methylphenyl)iminopent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methyl-4-(4-methylphenyl)iminopent-2-enoate
PubChem CID101092752
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameethyl (E)-3-methyl-4-(4-methylphenyl)iminopent-2-enoate
SMILESCCOC(=O)/C=C(C)/C(C)=N/c1ccc(C)cc1
InChIInChI=1S/C15H19NO2/c1-5-18-15(17)10-12(3)13(4)16-14-8-6-11(2)7-9-14/h6-10H,5H2,1-4H3/b12-10+,16-13+
InChIKeyOFBDNHMSTNRYLA-XBKMVRDJSA-N
XLogP3.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.60
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

Ethyl 4-aminocinnamate
CID 736317
Ethyl 3-(4-(dimethylamino)phenyl)acrylate
CID 5376237
Ethyl 3-(4-aminophenyl)acrylate
CID 97826
Methyl p-aminocinnamate
CID 6365615
2(5H)-Furanone,5-[(4-methylphenyl)imino]-
CID 286294
5-(3,4-Dimethylphenyl)iminofuran-2-one
CID 46881994
Ethyl 3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 367199
butyl (E)-3-(4-aminophenyl)prop-2-enoate
CID 53235922
methyl (E,4E)-5,5,5-trifluoro-4-(4-methylphenyl)iminopent-2-enoate
CID 11149927
6-Methyl-3-[(4-methylanilino)methylidene]pyran-2,4-dione
CID 135464927
tert-butyl (2E)-3-(4-aminophenyl)prop-2-enoate
CID 10398527
Ethyl 2-(4-methylphenyl)iminoacetate
CID 12064859

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-methyl-4-(4-methylphenyl)iminopent-2-enoate?
The IUPAC name of ethyl (E)-3-methyl-4-(4-methylphenyl)iminopent-2-enoate (CID 101092752) is ethyl (E)-3-methyl-4-(4-methylphenyl)iminopent-2-enoate.
What is the SMILES notation for ethyl (E)-3-methyl-4-(4-methylphenyl)iminopent-2-enoate?
The canonical SMILES for ethyl (E)-3-methyl-4-(4-methylphenyl)iminopent-2-enoate is CCOC(=O)/C=C(C)/C(C)=N/c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-3-methyl-4-(4-methylphenyl)iminopent-2-enoate?
The InChIKey is OFBDNHMSTNRYLA-XBKMVRDJSA-N. The full InChI is InChI=1S/C15H19NO2/c1-5-18-15(17)10-12(3)13(4)16-14-8-6-11(2)7-9-14/h6-10H,5H2,1-4H3/b12-10+,16-13+.
What are the key properties of ethyl (E)-3-methyl-4-(4-methylphenyl)iminopent-2-enoate?
ethyl (E)-3-methyl-4-(4-methylphenyl)iminopent-2-enoate has a molecular weight of 245.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methyl-4-(4-methylphenyl)iminopent-2-enoate is sourced from PubChem (CID 101092752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).