diethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate

C19H22F4O5 — CID 162515303

IUPACdiethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2(C=CC(=O)C(F)=C2)C(C)(CC(F)(F)F)C1
InChIInChI=1S/C19H22F4O5/c1-4-27-14(25)18(15(26)28-5-2)9-16(3,10-19(21,22)23)17(11-18)7-6-13(24)12(20)8-17/h6-8H,4-5,9-11H2,1-3H3
InChIKeyZADPAUFZQHYNRK-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.83
Rot. Bonds5

About diethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate

diethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate (PubChem CID 162515303) has the molecular formula C19H22F4O5 and a molecular weight of 406.37 g/mol. Its IUPAC name is diethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate
PubChem CID162515303
Molecular FormulaC19H22F4O5
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Namediethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2(C=CC(=O)C(F)=C2)C(C)(CC(F)(F)F)C1
InChIInChI=1S/C19H22F4O5/c1-4-27-14(25)18(15(26)28-5-2)9-16(3,10-19(21,22)23)17(11-18)7-6-13(24)12(20)8-17/h6-8H,4-5,9-11H2,1-3H3
InChIKeyZADPAUFZQHYNRK-UHFFFAOYSA-N
XLogP3.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', '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 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The IUPAC name of diethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate (CID 162515303) is diethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The canonical SMILES for diethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2(C=CC(=O)C(F)=C2)C(C)(CC(F)(F)F)C1.
What is the InChIKey of diethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The InChIKey is ZADPAUFZQHYNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4O5/c1-4-27-14(25)18(15(26)28-5-2)9-16(3,10-19(21,22)23)17(11-18)7-6-13(24)12(20)8-17/h6-8H,4-5,9-11H2,1-3H3.
What are the key properties of diethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
diethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate has a molecular weight of 406.37 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate is sourced from PubChem (CID 162515303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).