[(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate

C25H36F2O5 — CID 154708985

IUPAC[(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate
SMILESCCCCCCC(=O)OC[C@H](CC(F)(F)C(=O)OCC)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H36F2O5/c1-6-8-9-10-11-21(28)32-17-19(16-25(26,27)23(30)31-7-2)22(29)18-12-14-20(15-13-18)24(3,4)5/h12-15,19H,6-11,16-17H2,1-5H3/t19-/m0/s1
InChIKeyZFGXZWNPSQQIMX-IBGZPJMESA-N
MW454.55 g/mol
LogP5.89
Rot. Bonds13

About [(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate

[(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate (PubChem CID 154708985) has the molecular formula C25H36F2O5 and a molecular weight of 454.55 g/mol. Its IUPAC name is [(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate.

Molecular Properties

Compound Name[(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate
PubChem CID154708985
Molecular FormulaC25H36F2O5
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name[(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate
SMILESCCCCCCC(=O)OC[C@H](CC(F)(F)C(=O)OCC)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H36F2O5/c1-6-8-9-10-11-21(28)32-17-19(16-25(26,27)23(30)31-7-2)22(29)18-12-14-20(15-13-18)24(3,4)5/h12-15,19H,6-11,16-17H2,1-5H3/t19-/m0/s1
InChIKeyZFGXZWNPSQQIMX-IBGZPJMESA-N
XLogP5.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Ethyl 2-benzoyl-5-oxohexanoate
CID 10999860
Ethyl 2-benzoyloctadecanoate
CID 274320
Ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate
CID 5028321
5-Benzoyl-2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylic acid methyl ester
CID 2834789
Bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate
CID 66759479
Ethyl 2-acetyl-5-oxo-3,5-diphenylpentanoate
CID 233433
Diethyl terephthaloyldiacetetate
CID 66741
Ethyl 3-oxo-3-phenyl-2-(trifluoromethyl)propanoate
CID 15001700
Diethyl (3-oxo-1,3-diphenylpropyl)propanedioate
CID 344862
Methyl 5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate
CID 527101
Methyl 4-(trifluoromethyl)benzoylacetate
CID 735882

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate?
The IUPAC name of [(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate (CID 154708985) is [(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate.
What is the SMILES notation for [(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate?
The canonical SMILES for [(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate is CCCCCCC(=O)OC[C@H](CC(F)(F)C(=O)OCC)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate?
The InChIKey is ZFGXZWNPSQQIMX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H36F2O5/c1-6-8-9-10-11-21(28)32-17-19(16-25(26,27)23(30)31-7-2)22(29)18-12-14-20(15-13-18)24(3,4)5/h12-15,19H,6-11,16-17H2,1-5H3/t19-/m0/s1.
What are the key properties of [(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate?
[(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate has a molecular weight of 454.55 g/mol, XLogP of 5.89, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-tert-butylbenzoyl)-5-ethoxy-4,4-difluoro-5-oxopentyl] heptanoate is sourced from PubChem (CID 154708985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).