2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione

C25H25F3O3 — CID 58481605

IUPAC2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(C)c1C1C(=O)CC(CC2CCOC2)C1=O
InChIInChI=1S/C25H25F3O3/c1-14-9-18(17-3-5-20(6-4-17)25(26,27)28)10-15(2)22(14)23-21(29)12-19(24(23)30)11-16-7-8-31-13-16/h3-6,9-10,16,19,23H,7-8,11-13H2,1-2H3
InChIKeyFKLJZYBEGRNMDZ-UHFFFAOYSA-N
MW430.47 g/mol
LogP5.66
Rot. Bonds4

About 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione

2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione (PubChem CID 58481605) has the molecular formula C25H25F3O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
PubChem CID58481605
Molecular FormulaC25H25F3O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(C)c1C1C(=O)CC(CC2CCOC2)C1=O
InChIInChI=1S/C25H25F3O3/c1-14-9-18(17-3-5-20(6-4-17)25(26,27)28)10-15(2)22(14)23-21(29)12-19(24(23)30)11-16-7-8-31-13-16/h3-6,9-10,16,19,23H,7-8,11-13H2,1-2H3
InChIKeyFKLJZYBEGRNMDZ-UHFFFAOYSA-N
XLogP5.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Rac-3-[4-(3-oxo-cyclopentyl)-2-trifluoromethyl-phenyl]-propionic acid methyl ester
CID 49834378
3-[4-((1S)-3-oxo-cyclopentyl)-2-trifluoromethyl-phenyl]-propionic acid methyl ester
CID 49834379
ethyl 3-[4-[(1R)-3-oxocyclopentyl]-2-(trifluoromethyl)phenyl]propanoate
CID 49834555
3-[5-((1R)-3-oxo-cyclopentyl)-2-trifluoromethyl-phenyl]-propionic acid methyl ester
CID 49834739
2-[2,6-Dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079323
3-Hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079343
2-[4-(2-Fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
CID 58481434
2-[4-(2-Fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
CID 58481443
(4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
CID 58481491
2-(4-Fluoro-2,6-dimethylphenyl)-4-[tetrahydropyran-4-ylmethyl)cyclopentane-1,3-dione
CID 58481502
2-(4-Fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
CID 58481503
(4E)-2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
CID 58481526

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione?
The IUPAC name of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione (CID 58481605) is 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C)c1C1C(=O)CC(CC2CCOC2)C1=O.
What is the InChIKey of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione?
The InChIKey is FKLJZYBEGRNMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O3/c1-14-9-18(17-3-5-20(6-4-17)25(26,27)28)10-15(2)22(14)23-21(29)12-19(24(23)30)11-16-7-8-31-13-16/h3-6,9-10,16,19,23H,7-8,11-13H2,1-2H3.
What are the key properties of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione?
2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione has a molecular weight of 430.47 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).