6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione

C20H23F3O4 — CID 58762700

IUPAC6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione
SMILESO=C1CC(=O)OC(CCc2ccc(O)c(CC(F)(F)F)c2)(C2CCCC2)C1
InChIInChI=1S/C20H23F3O4/c21-20(22,23)11-14-9-13(5-6-17(14)25)7-8-19(15-3-1-2-4-15)12-16(24)10-18(26)27-19/h5-6,9,15,25H,1-4,7-8,10-12H2
InChIKeyCWFBIGBXBNCJIU-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.26
Rot. Bonds5

About 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione

6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 58762700) has the molecular formula C20H23F3O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione
PubChem CID58762700
Molecular FormulaC20H23F3O4
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione
SMILESO=C1CC(=O)OC(CCc2ccc(O)c(CC(F)(F)F)c2)(C2CCCC2)C1
InChIInChI=1S/C20H23F3O4/c21-20(22,23)11-14-9-13(5-6-17(14)25)7-8-19(15-3-1-2-4-15)12-16(24)10-18(26)27-19/h5-6,9,15,25H,1-4,7-8,10-12H2
InChIKeyCWFBIGBXBNCJIU-UHFFFAOYSA-N
XLogP4.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopentyl-6-[2-(4-hydroxy-3-propylphenyl)ethyl]oxane-2,4-dione
CID 58762314
6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
CID 11779681
6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 16728719
(6R)-6-cyclopentyl-6-[2-(3-fluorophenyl)ethyl]oxane-2,4-dione
CID 141134314
6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione
CID 58762679
2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile
CID 58764147
2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile
CID 142935262
6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione
CID 10388900
6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione
CID 58764163
N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide
CID 58764030
6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione
CID 68865846
6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione
CID 58762571

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione (CID 58762700) is 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione is O=C1CC(=O)OC(CCc2ccc(O)c(CC(F)(F)F)c2)(C2CCCC2)C1.
What is the InChIKey of 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione?
The InChIKey is CWFBIGBXBNCJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O4/c21-20(22,23)11-14-9-13(5-6-17(14)25)7-8-19(15-3-1-2-4-15)12-16(24)10-18(26)27-19/h5-6,9,15,25H,1-4,7-8,10-12H2.
What are the key properties of 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 384.39 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 58762700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).