diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate

C16H15F3O7 — CID 54155163

IUPACdiethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)c1cc(F)c(F)c(OC(C)=O)c1F
InChIInChI=1S/C16H15F3O7/c1-4-24-15(22)10(16(23)25-5-2)13(21)8-6-9(17)12(19)14(11(8)18)26-7(3)20/h6,10H,4-5H2,1-3H3
InChIKeyOKNODNUFPSMZAE-UHFFFAOYSA-N
MW376.28 g/mol
LogP1.95
Rot. Bonds7

About diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate

diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate (PubChem CID 54155163) has the molecular formula C16H15F3O7 and a molecular weight of 376.28 g/mol. Its IUPAC name is diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate
PubChem CID54155163
Molecular FormulaC16H15F3O7
Molecular Weight376.28 g/mol
Exact Mass376.08
IUPAC Namediethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)c1cc(F)c(F)c(OC(C)=O)c1F
InChIInChI=1S/C16H15F3O7/c1-4-24-15(22)10(16(23)25-5-2)13(21)8-6-9(17)12(19)14(11(8)18)26-7(3)20/h6,10H,4-5H2,1-3H3
InChIKeyOKNODNUFPSMZAE-UHFFFAOYSA-N
XLogP1.95
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate
CID 91406978
propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate
CID 139822872
(2,3-difluoro-5,6-dimethylphenyl) acetate
CID 174355739
ethyl 2-fluoro-2-(2,3,5,6-tetrafluorophenoxy)acetate
CID 103288804
ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate
CID 98099859
3-ethoxy-2,4,5-trifluorobenzoic acid
CID 10632694
diethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate
CID 54490655
ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103290033
ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate
CID 15467418
ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate
CID 55147745
(2,3,6-trifluorophenyl) acetate
CID 23297688
N-butyl-2,4,5-trifluoro-3-methoxybenzamide
CID 91730406

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate?
The IUPAC name of diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate (CID 54155163) is diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate?
The canonical SMILES for diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(=O)c1cc(F)c(F)c(OC(C)=O)c1F.
What is the InChIKey of diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate?
The InChIKey is OKNODNUFPSMZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O7/c1-4-24-15(22)10(16(23)25-5-2)13(21)8-6-9(17)12(19)14(11(8)18)26-7(3)20/h6,10H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate?
diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate has a molecular weight of 376.28 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate is sourced from PubChem (CID 54155163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).