ethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate

C15H16ClF2NO4 — CID 162415585

IUPACethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate
SMILESCCOC(=O)C(F)(F)CC(NC(C)=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClF2NO4/c1-3-23-14(22)15(17,18)8-12(19-9(2)20)13(21)10-4-6-11(16)7-5-10/h4-7,12H,3,8H2,1-2H3,(H,19,20)
InChIKeySCUGPIHPWXKWBG-UHFFFAOYSA-N
MW347.75 g/mol
LogP2.62
Rot. Bonds7

About ethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate

ethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate (PubChem CID 162415585) has the molecular formula C15H16ClF2NO4 and a molecular weight of 347.75 g/mol. Its IUPAC name is ethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate
PubChem CID162415585
Molecular FormulaC15H16ClF2NO4
Molecular Weight347.75 g/mol
Exact Mass347.07
IUPAC Nameethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate
SMILESCCOC(=O)C(F)(F)CC(NC(C)=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClF2NO4/c1-3-23-14(22)15(17,18)8-12(19-9(2)20)13(21)10-4-6-11(16)7-5-10/h4-7,12H,3,8H2,1-2H3,(H,19,20)
InChIKeySCUGPIHPWXKWBG-UHFFFAOYSA-N
XLogP2.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate?
The IUPAC name of ethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate (CID 162415585) is ethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate.
What is the SMILES notation for ethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate?
The canonical SMILES for ethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate is CCOC(=O)C(F)(F)CC(NC(C)=O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate?
The InChIKey is SCUGPIHPWXKWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2NO4/c1-3-23-14(22)15(17,18)8-12(19-9(2)20)13(21)10-4-6-11(16)7-5-10/h4-7,12H,3,8H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate?
ethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate has a molecular weight of 347.75 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate is sourced from PubChem (CID 162415585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).