diethyl 2-(phenyliminomethyl)propanedioate

C14H17NO4 — CID 54399113

IUPACdiethyl 2-(phenyliminomethyl)propanedioate
SMILESCCOC(=O)C(/C=N/c1ccccc1)C(=O)OCC
InChIInChI=1S/C14H17NO4/c1-3-18-13(16)12(14(17)19-4-2)10-15-11-8-6-5-7-9-11/h5-10,12H,3-4H2,1-2H3/b15-10+
InChIKeyVMDKPKHOAIVQAA-XNTDXEJSSA-N
MW263.29 g/mol
LogP2.13
Rot. Bonds6

About diethyl 2-(phenyliminomethyl)propanedioate

diethyl 2-(phenyliminomethyl)propanedioate (PubChem CID 54399113) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is diethyl 2-(phenyliminomethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(phenyliminomethyl)propanedioate
PubChem CID54399113
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namediethyl 2-(phenyliminomethyl)propanedioate
SMILESCCOC(=O)C(/C=N/c1ccccc1)C(=O)OCC
InChIInChI=1S/C14H17NO4/c1-3-18-13(16)12(14(17)19-4-2)10-15-11-8-6-5-7-9-11/h5-10,12H,3-4H2,1-2H3/b15-10+
InChIKeyVMDKPKHOAIVQAA-XNTDXEJSSA-N
XLogP2.13
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze diethyl 2-(phenyliminomethyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(phenyliminomethyl)propanedioate?
The IUPAC name of diethyl 2-(phenyliminomethyl)propanedioate (CID 54399113) is diethyl 2-(phenyliminomethyl)propanedioate.
What is the SMILES notation for diethyl 2-(phenyliminomethyl)propanedioate?
The canonical SMILES for diethyl 2-(phenyliminomethyl)propanedioate is CCOC(=O)C(/C=N/c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(phenyliminomethyl)propanedioate?
The InChIKey is VMDKPKHOAIVQAA-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-18-13(16)12(14(17)19-4-2)10-15-11-8-6-5-7-9-11/h5-10,12H,3-4H2,1-2H3/b15-10+.
What are the key properties of diethyl 2-(phenyliminomethyl)propanedioate?
diethyl 2-(phenyliminomethyl)propanedioate has a molecular weight of 263.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(phenyliminomethyl)propanedioate is sourced from PubChem (CID 54399113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).