2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate

C16H19ClN2O3 — CID 54085459

IUPAC2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate
SMILESCCOCCOC(=O)C(C#N)/C(C)=N/Cc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O3/c1-3-21-8-9-22-16(20)15(10-18)12(2)19-11-13-4-6-14(17)7-5-13/h4-7,15H,3,8-9,11H2,1-2H3/b19-12+
InChIKeyMQDFHBPHIGOXDS-XDHOZWIPSA-N
MW322.79 g/mol
LogP3.02
Rot. Bonds8

About 2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate

2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate (PubChem CID 54085459) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate.

Molecular Properties

Compound Name2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate
PubChem CID54085459
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate
SMILESCCOCCOC(=O)C(C#N)/C(C)=N/Cc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O3/c1-3-21-8-9-22-16(20)15(10-18)12(2)19-11-13-4-6-14(17)7-5-13/h4-7,15H,3,8-9,11H2,1-2H3/b19-12+
InChIKeyMQDFHBPHIGOXDS-XDHOZWIPSA-N
XLogP3.02
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate?
The IUPAC name of 2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate (CID 54085459) is 2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate.
What is the SMILES notation for 2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate?
The canonical SMILES for 2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate is CCOCCOC(=O)C(C#N)/C(C)=N/Cc1ccc(Cl)cc1.
What is the InChIKey of 2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate?
The InChIKey is MQDFHBPHIGOXDS-XDHOZWIPSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-3-21-8-9-22-16(20)15(10-18)12(2)19-11-13-4-6-14(17)7-5-13/h4-7,15H,3,8-9,11H2,1-2H3/b19-12+.
What are the key properties of 2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate?
2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate has a molecular weight of 322.79 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate is sourced from PubChem (CID 54085459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).