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

C26H29FO3 — CID 90958385

IUPAC4-[2-ethyl-4-(4-fluorophenyl)phenyl]-2,2-dimethyl-1-oxaspiro[5.5]undecane-3,5-dione
SMILESCCc1cc(-c2ccc(F)cc2)ccc1C1C(=O)C(C)(C)OC2(CCCCC2)C1=O
InChIInChI=1S/C26H29FO3/c1-4-17-16-19(18-8-11-20(27)12-9-18)10-13-21(17)22-23(28)25(2,3)30-26(24(22)29)14-6-5-7-15-26/h8-13,16,22H,4-7,14-15H2,1-3H3
InChIKeyNBDOOTZOIOLWDS-UHFFFAOYSA-N
MW408.51 g/mol
LogP5.79
Rot. Bonds3

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

4-[2-ethyl-4-(4-fluorophenyl)phenyl]-2,2-dimethyl-1-oxaspiro[5.5]undecane-3,5-dione (PubChem CID 90958385) has the molecular formula C26H29FO3 and a molecular weight of 408.51 g/mol. Its IUPAC name is 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-2,2-dimethyl-1-oxaspiro[5.5]undecane-3,5-dione.

Molecular Properties

Compound Name4-[2-ethyl-4-(4-fluorophenyl)phenyl]-2,2-dimethyl-1-oxaspiro[5.5]undecane-3,5-dione
PubChem CID90958385
Molecular FormulaC26H29FO3
Molecular Weight408.51 g/mol
Exact Mass408.21
IUPAC Name4-[2-ethyl-4-(4-fluorophenyl)phenyl]-2,2-dimethyl-1-oxaspiro[5.5]undecane-3,5-dione
SMILESCCc1cc(-c2ccc(F)cc2)ccc1C1C(=O)C(C)(C)OC2(CCCCC2)C1=O
InChIInChI=1S/C26H29FO3/c1-4-17-16-19(18-8-11-20(27)12-9-18)10-13-21(17)22-23(28)25(2,3)30-26(24(22)29)14-6-5-7-15-26/h8-13,16,22H,4-7,14-15H2,1-3H3
InChIKeyNBDOOTZOIOLWDS-UHFFFAOYSA-N
XLogP5.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

4-(4'-Chloro-4-ethyl-2'-fluorobiphenyl-3-yl)-2,2,6,6-tetramethyl-pyran-3,5-dione
CID 53235547
Ethyl 5-(3-fluoro-4-phenylphenyl)-2,4-dioxohexanoate
CID 54010086
3-(3-Fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione
CID 54438832
2-[5-(4-Fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079321
2-[5-(4-Fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079341
2-[4-(2-Fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
CID 58481434
2-[2,6-Dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
CID 58481584
2-[4-(4-Fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
CID 58481636
Ethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate
CID 58545459
4-(4'-Chloro-4-cyclopropyl-2'-fluorobiphenyl-3-yl)-2,2,6,6-tetramethylpyran-3,5-dione
CID 66823396
4-(4'-Chloro-4-trifluoromethylbiphenyl-3-yl)-2,2,6,6-tetramethylpyran-3,5-dione
CID 66823716
5-(4-Fluoro-benzyl)-3-methoxy-2-(2,4,6-trimethyl-phenyl)-cyclopent-2-enone
CID 66868234

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-2,2-dimethyl-1-oxaspiro[5.5]undecane-3,5-dione?
The IUPAC name of 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-2,2-dimethyl-1-oxaspiro[5.5]undecane-3,5-dione (CID 90958385) is 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-2,2-dimethyl-1-oxaspiro[5.5]undecane-3,5-dione.
What is the SMILES notation for 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-2,2-dimethyl-1-oxaspiro[5.5]undecane-3,5-dione?
The canonical SMILES for 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-2,2-dimethyl-1-oxaspiro[5.5]undecane-3,5-dione is CCc1cc(-c2ccc(F)cc2)ccc1C1C(=O)C(C)(C)OC2(CCCCC2)C1=O.
What is the InChIKey of 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-2,2-dimethyl-1-oxaspiro[5.5]undecane-3,5-dione?
The InChIKey is NBDOOTZOIOLWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FO3/c1-4-17-16-19(18-8-11-20(27)12-9-18)10-13-21(17)22-23(28)25(2,3)30-26(24(22)29)14-6-5-7-15-26/h8-13,16,22H,4-7,14-15H2,1-3H3.
What are the key properties of 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-2,2-dimethyl-1-oxaspiro[5.5]undecane-3,5-dione?
4-[2-ethyl-4-(4-fluorophenyl)phenyl]-2,2-dimethyl-1-oxaspiro[5.5]undecane-3,5-dione has a molecular weight of 408.51 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-2,2-dimethyl-1-oxaspiro[5.5]undecane-3,5-dione is sourced from PubChem (CID 90958385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).