ethyl (E)-3-amino-2,4-diphenylbut-2-enoate

C18H19NO2 — CID 101479139

IUPACethyl (E)-3-amino-2,4-diphenylbut-2-enoate
SMILESCCOC(=O)/C(=C(/N)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-21-18(20)17(15-11-7-4-8-12-15)16(19)13-14-9-5-3-6-10-14/h3-12H,2,13,19H2,1H3/b17-16+
InChIKeyZESLKUSKLVJUOR-WUKNDPDISA-N
MW281.36 g/mol
LogP3.16
Rot. Bonds5

About ethyl (E)-3-amino-2,4-diphenylbut-2-enoate

ethyl (E)-3-amino-2,4-diphenylbut-2-enoate (PubChem CID 101479139) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl (E)-3-amino-2,4-diphenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2,4-diphenylbut-2-enoate
PubChem CID101479139
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Nameethyl (E)-3-amino-2,4-diphenylbut-2-enoate
SMILESCCOC(=O)/C(=C(/N)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-21-18(20)17(15-11-7-4-8-12-15)16(19)13-14-9-5-3-6-10-14/h3-12H,2,13,19H2,1H3/b17-16+
InChIKeyZESLKUSKLVJUOR-WUKNDPDISA-N
XLogP3.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2,4-diphenylbut-2-enoate?
The IUPAC name of ethyl (E)-3-amino-2,4-diphenylbut-2-enoate (CID 101479139) is ethyl (E)-3-amino-2,4-diphenylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-2,4-diphenylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-2,4-diphenylbut-2-enoate is CCOC(=O)/C(=C(/N)Cc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-amino-2,4-diphenylbut-2-enoate?
The InChIKey is ZESLKUSKLVJUOR-WUKNDPDISA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-21-18(20)17(15-11-7-4-8-12-15)16(19)13-14-9-5-3-6-10-14/h3-12H,2,13,19H2,1H3/b17-16+.
What are the key properties of ethyl (E)-3-amino-2,4-diphenylbut-2-enoate?
ethyl (E)-3-amino-2,4-diphenylbut-2-enoate has a molecular weight of 281.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2,4-diphenylbut-2-enoate is sourced from PubChem (CID 101479139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).