diethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate

C25H36FNO6 — CID 71271813

IUPACdiethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)c1ccc(CCCCCCCCF)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C25H36FNO6/c1-4-32-23(30)25(27-19(3)28,24(31)33-5-2)18-22(29)21-15-13-20(14-16-21)12-10-8-6-7-9-11-17-26/h13-16H,4-12,17-18H2,1-3H3,(H,27,28)
InChIKeyAWIJFTZVBBAOBH-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.11
Rot. Bonds16

About diethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate

diethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate (PubChem CID 71271813) has the molecular formula C25H36FNO6 and a molecular weight of 465.56 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate
PubChem CID71271813
Molecular FormulaC25H36FNO6
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Namediethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)c1ccc(CCCCCCCCF)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C25H36FNO6/c1-4-32-23(30)25(27-19(3)28,24(31)33-5-2)18-22(29)21-15-13-20(14-16-21)12-10-8-6-7-9-11-17-26/h13-16H,4-12,17-18H2,1-3H3,(H,27,28)
InChIKeyAWIJFTZVBBAOBH-UHFFFAOYSA-N
XLogP4.11
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate (CID 71271813) is diethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate is CCOC(=O)C(CC(=O)c1ccc(CCCCCCCCF)cc1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate?
The InChIKey is AWIJFTZVBBAOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FNO6/c1-4-32-23(30)25(27-19(3)28,24(31)33-5-2)18-22(29)21-15-13-20(14-16-21)12-10-8-6-7-9-11-17-26/h13-16H,4-12,17-18H2,1-3H3,(H,27,28).
What are the key properties of diethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate?
diethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate has a molecular weight of 465.56 g/mol, XLogP of 4.11, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]-2-oxoethyl]propanedioate is sourced from PubChem (CID 71271813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).