4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione

C18H21FO3 — CID 573634

IUPAC4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCCC1C(=O)C2(CCCCC2)C(=O)OC1c1ccc(F)cc1
InChIInChI=1S/C18H21FO3/c1-2-14-15(12-6-8-13(19)9-7-12)22-17(21)18(16(14)20)10-4-3-5-11-18/h6-9,14-15H,2-5,10-11H2,1H3
InChIKeyGXIPECVEQGBITQ-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.97
Rot. Bonds2

About 4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione

4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione (PubChem CID 573634) has the molecular formula C18H21FO3 and a molecular weight of 304.36 g/mol. Its IUPAC name is 4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione.

Molecular Properties

Compound Name4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione
PubChem CID573634
Molecular FormulaC18H21FO3
Molecular Weight304.36 g/mol
Exact Mass304.15
IUPAC Name4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCCC1C(=O)C2(CCCCC2)C(=O)OC1c1ccc(F)cc1
InChIInChI=1S/C18H21FO3/c1-2-14-15(12-6-8-13(19)9-7-12)22-17(21)18(16(14)20)10-4-3-5-11-18/h6-9,14-15H,2-5,10-11H2,1H3
InChIKeyGXIPECVEQGBITQ-UHFFFAOYSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tetrahydro-3,3,5,5-tetramethyl-6-phenylpyran-2,4-dione
CID 534358
4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
CID 5291593
dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate
CID 11025308
(2R,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44323488
2-(3-Oxo-cyclohexyl)-malonic acid dibenzyl ester
CID 6636170
3-(benzylsulfanyl)-4-hydroxy-6-phenyl-5,6-dihydro-2H-pyran-2-one
CID 53775700
5,6-Dihydro-4-hydroxy-6-phenyl-3-[(2-phenylethyl)thio]-2H-pyran-2-one
CID 54573688
6-{2-[8-(4-Fluoro-benzyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44461474
1-(2-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573510
4,4-Dimethyl-1-(pentafluorophenyl)-2-oxaspiro[5.5]undecane-3,5-dione
CID 2946497
6-phenyltetrahydro-2H-pyran-2-one
CID 300430
2H-Pyran-2,4(3H)-dione, dihydro-6-phenyl-
CID 558696

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione?
The IUPAC name of 4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione (CID 573634) is 4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione.
What is the SMILES notation for 4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione?
The canonical SMILES for 4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione is CCC1C(=O)C2(CCCCC2)C(=O)OC1c1ccc(F)cc1.
What is the InChIKey of 4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione?
The InChIKey is GXIPECVEQGBITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO3/c1-2-14-15(12-6-8-13(19)9-7-12)22-17(21)18(16(14)20)10-4-3-5-11-18/h6-9,14-15H,2-5,10-11H2,1H3.
What are the key properties of 4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione?
4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione has a molecular weight of 304.36 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione is sourced from PubChem (CID 573634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).