2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one

C25H27F3O3 — CID 91038023

IUPAC2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(C)c1C1C(=O)CC(CC2CCOC2)C1O
InChIInChI=1S/C25H27F3O3/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/h3-6,9-10,16,19,23-24,30H,7-8,11-13H2,1-2H3
InChIKeyAHMCTFNLAZQJMK-UHFFFAOYSA-N
MW432.48 g/mol
LogP5.45
Rot. Bonds4

About 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one

2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one (PubChem CID 91038023) has the molecular formula C25H27F3O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one
PubChem CID91038023
Molecular FormulaC25H27F3O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(C)c1C1C(=O)CC(CC2CCOC2)C1O
InChIInChI=1S/C25H27F3O3/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/h3-6,9-10,16,19,23-24,30H,7-8,11-13H2,1-2H3
InChIKeyAHMCTFNLAZQJMK-UHFFFAOYSA-N
XLogP5.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,6-Dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
CID 58481605
(1S,2R,6R,7R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
CID 68086608
(4E)-2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxan-4-ylmethylidene)cyclopentan-1-one
CID 68225414
2-(4-Fluoro-2,6-dimethylphenyl)-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one
CID 68225655
trans-(2R,3R)-2-[2-(3,4-dimethylphenyl)ethyl]-4-hydroxy-3-methyl-5-(trifluoromethyl)cyclopentan-1-one
CID 71136978
4-[2-Ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
CID 77405200
2-[4-(2-Fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one
CID 91241417
2-[4-(4-Fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one
CID 91272839
4-Hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one
CID 91558492
5-[(4,6-Difluorocyclohepta-1,4,6-trien-1-yl)methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclopentan-1-one
CID 123982420
3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 173488943
(3S,5R,8S,9S)-3-[2,4-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylic acid
CID 21308076

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one?
The IUPAC name of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one (CID 91038023) is 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one.
What is the SMILES notation for 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one?
The canonical SMILES for 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C)c1C1C(=O)CC(CC2CCOC2)C1O.
What is the InChIKey of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one?
The InChIKey is AHMCTFNLAZQJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3O3/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/h3-6,9-10,16,19,23-24,30H,7-8,11-13H2,1-2H3.
What are the key properties of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one?
2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one has a molecular weight of 432.48 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 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]-3-hydroxy-4-(oxolan-3-ylmethyl)cyclopentan-1-one is sourced from PubChem (CID 91038023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).