diethyl 2-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate

C18H22F3NO4 — CID 57169565

IUPACdiethyl 2-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)/C(=N/c1ccc(C(C)C)cc1)C(F)(F)F
InChIInChI=1S/C18H22F3NO4/c1-5-25-16(23)14(17(24)26-6-2)15(18(19,20)21)22-13-9-7-12(8-10-13)11(3)4/h7-11,14H,5-6H2,1-4H3/b22-15-
InChIKeyAWQNYQYUOJMKDK-JCMHNJIXSA-N
MW373.37 g/mol
LogP4.19
Rot. Bonds7

About diethyl 2-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate

diethyl 2-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate (PubChem CID 57169565) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is diethyl 2-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate
PubChem CID57169565
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Namediethyl 2-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)/C(=N/c1ccc(C(C)C)cc1)C(F)(F)F
InChIInChI=1S/C18H22F3NO4/c1-5-25-16(23)14(17(24)26-6-2)15(18(19,20)21)22-13-9-7-12(8-10-13)11(3)4/h7-11,14H,5-6H2,1-4H3/b22-15-
InChIKeyAWQNYQYUOJMKDK-JCMHNJIXSA-N
XLogP4.19
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.19
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-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate?
The IUPAC name of diethyl 2-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate (CID 57169565) is diethyl 2-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate.
What is the SMILES notation for diethyl 2-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate?
The canonical SMILES for diethyl 2-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate is CCOC(=O)C(C(=O)OCC)/C(=N/c1ccc(C(C)C)cc1)C(F)(F)F.
What is the InChIKey of diethyl 2-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate?
The InChIKey is AWQNYQYUOJMKDK-JCMHNJIXSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-5-25-16(23)14(17(24)26-6-2)15(18(19,20)21)22-13-9-7-12(8-10-13)11(3)4/h7-11,14H,5-6H2,1-4H3/b22-15-.
What are the key properties of diethyl 2-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate?
diethyl 2-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate has a molecular weight of 373.37 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[N-(4-propan-2-ylphenyl)-C-(trifluoromethyl)carbonimidoyl]propanedioate is sourced from PubChem (CID 57169565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).