diethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate

C20H19ClFNO4 — CID 91608197

IUPACdiethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)/C(=N/c1ccc(F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C20H19ClFNO4/c1-3-26-19(24)17(20(25)27-4-2)18(13-6-5-7-14(21)12-13)23-16-10-8-15(22)9-11-16/h5-12,17H,3-4H2,1-2H3/b23-18+
InChIKeyANRUFOSWJSNZBE-PTGBLXJZSA-N
MW391.83 g/mol
LogP4.34
Rot. Bonds7

About diethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate

diethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate (PubChem CID 91608197) has the molecular formula C20H19ClFNO4 and a molecular weight of 391.83 g/mol. Its IUPAC name is diethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate
PubChem CID91608197
Molecular FormulaC20H19ClFNO4
Molecular Weight391.83 g/mol
Exact Mass391.10
IUPAC Namediethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)/C(=N/c1ccc(F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C20H19ClFNO4/c1-3-26-19(24)17(20(25)27-4-2)18(13-6-5-7-14(21)12-13)23-16-10-8-15(22)9-11-16/h5-12,17H,3-4H2,1-2H3/b23-18+
InChIKeyANRUFOSWJSNZBE-PTGBLXJZSA-N
XLogP4.34
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 54.34
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate?
The IUPAC name of diethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate (CID 91608197) is diethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate.
What is the SMILES notation for diethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate?
The canonical SMILES for diethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate is CCOC(=O)C(C(=O)OCC)/C(=N/c1ccc(F)cc1)c1cccc(Cl)c1.
What is the InChIKey of diethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate?
The InChIKey is ANRUFOSWJSNZBE-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H19ClFNO4/c1-3-26-19(24)17(20(25)27-4-2)18(13-6-5-7-14(21)12-13)23-16-10-8-15(22)9-11-16/h5-12,17H,3-4H2,1-2H3/b23-18+.
What are the key properties of diethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate?
diethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate has a molecular weight of 391.83 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[C-(3-chlorophenyl)-N-(4-fluorophenyl)carbonimidoyl]propanedioate is sourced from PubChem (CID 91608197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).