diethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate

C16H16F4O5 — CID 54490655

IUPACdiethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)c1c(F)c(F)c(F)c(F)c1CC
InChIInChI=1S/C16H16F4O5/c1-4-7-8(11(18)13(20)12(19)10(7)17)14(21)9(15(22)24-5-2)16(23)25-6-3/h9H,4-6H2,1-3H3
InChIKeyXVMKFVTUSKQSLY-UHFFFAOYSA-N
MW364.29 g/mol
LogP2.73
Rot. Bonds7

About diethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate

diethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate (PubChem CID 54490655) has the molecular formula C16H16F4O5 and a molecular weight of 364.29 g/mol. Its IUPAC name is diethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate
PubChem CID54490655
Molecular FormulaC16H16F4O5
Molecular Weight364.29 g/mol
Exact Mass364.09
IUPAC Namediethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)c1c(F)c(F)c(F)c(F)c1CC
InChIInChI=1S/C16H16F4O5/c1-4-7-8(11(18)13(20)12(19)10(7)17)14(21)9(15(22)24-5-2)16(23)25-6-3/h9H,4-6H2,1-3H3
InChIKeyXVMKFVTUSKQSLY-UHFFFAOYSA-N
XLogP2.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate
CID 15467418
ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 83197488
diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate
CID 54155163
ethyl 2-(cyclopropanecarboximidoyl)-3-oxo-3-(2,3,4,6-tetrafluorophenyl)propanoate
CID 57144625
ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 98056291
ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate
CID 98099859
2,3,4-trifluoro-6-heptyl-5-octylbenzamide
CID 57359754
ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 12687559
ethyl 5-ethyl-3-fluoro-2-(4-fluorophenyl)-6-hydroxy-4-methylbenzoate
CID 24786852
2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate
CID 138702503
ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate
CID 55147745
2,3,4,5-tetrafluoro-6-heptylbenzoic acid
CID 22465875

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate?
The IUPAC name of diethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate (CID 54490655) is diethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate?
The canonical SMILES for diethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(=O)c1c(F)c(F)c(F)c(F)c1CC.
What is the InChIKey of diethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate?
The InChIKey is XVMKFVTUSKQSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4O5/c1-4-7-8(11(18)13(20)12(19)10(7)17)14(21)9(15(22)24-5-2)16(23)25-6-3/h9H,4-6H2,1-3H3.
What are the key properties of diethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate?
diethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate has a molecular weight of 364.29 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-ethyl-3,4,5,6-tetrafluorobenzoyl)propanedioate is sourced from PubChem (CID 54490655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).