2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate

C18H23ClN2O3 — CID 23276465

IUPAC2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/NCc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C18H23ClN2O3/c1-4-23-9-10-24-18(22)16(11-20)17(13(2)3)21-12-14-5-7-15(19)8-6-14/h5-8,13,21H,4,9-10,12H2,1-3H3/b17-16+
InChIKeyXORBJMBVBBUMDO-WUKNDPDISA-N
MW350.85 g/mol
LogP3.44
Rot. Bonds9

About 2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate

2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate (PubChem CID 23276465) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is 2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate
PubChem CID23276465
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Name2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/NCc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C18H23ClN2O3/c1-4-23-9-10-24-18(22)16(11-20)17(13(2)3)21-12-14-5-7-15(19)8-6-14/h5-8,13,21H,4,9-10,12H2,1-3H3/b17-16+
InChIKeyXORBJMBVBBUMDO-WUKNDPDISA-N
XLogP3.44
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate?
The IUPAC name of 2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate (CID 23276465) is 2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate?
The canonical SMILES for 2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate is CCOCCOC(=O)/C(C#N)=C(/NCc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate?
The InChIKey is XORBJMBVBBUMDO-WUKNDPDISA-N. The full InChI is InChI=1S/C18H23ClN2O3/c1-4-23-9-10-24-18(22)16(11-20)17(13(2)3)21-12-14-5-7-15(19)8-6-14/h5-8,13,21H,4,9-10,12H2,1-3H3/b17-16+.
What are the key properties of 2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate?
2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate has a molecular weight of 350.85 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (E)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate is sourced from PubChem (CID 23276465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).