diethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate

C20H20FNO4 — CID 54159453

IUPACdiethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(F)c(-c2ccccc2)c1)C(=O)OCC
InChIInChI=1S/C20H20FNO4/c1-3-25-19(23)17(20(24)26-4-2)13-22-15-10-11-18(21)16(12-15)14-8-6-5-7-9-14/h5-13,17H,3-4H2,1-2H3/b22-13+
InChIKeyONKDFUDXWSHFEX-LPYMAVHISA-N
MW357.38 g/mol
LogP3.94
Rot. Bonds7

About diethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate

diethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate (PubChem CID 54159453) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is diethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate
PubChem CID54159453
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namediethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(F)c(-c2ccccc2)c1)C(=O)OCC
InChIInChI=1S/C20H20FNO4/c1-3-25-19(23)17(20(24)26-4-2)13-22-15-10-11-18(21)16(12-15)14-8-6-5-7-9-14/h5-13,17H,3-4H2,1-2H3/b22-13+
InChIKeyONKDFUDXWSHFEX-LPYMAVHISA-N
XLogP3.94
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.94
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-[(4-fluoro-3-phenylphenyl)iminomethyl]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-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate?
The IUPAC name of diethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate (CID 54159453) is diethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate is CCOC(=O)C(/C=N/c1ccc(F)c(-c2ccccc2)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate?
The InChIKey is ONKDFUDXWSHFEX-LPYMAVHISA-N. The full InChI is InChI=1S/C20H20FNO4/c1-3-25-19(23)17(20(24)26-4-2)13-22-15-10-11-18(21)16(12-15)14-8-6-5-7-9-14/h5-13,17H,3-4H2,1-2H3/b22-13+.
What are the key properties of diethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate?
diethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate has a molecular weight of 357.38 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate is sourced from PubChem (CID 54159453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).