methyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate

C15H17F3O4 — CID 3763811

IUPACmethyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)c1ccc(C(C)C)cc1)C(F)(F)F
InChIInChI=1S/C15H17F3O4/c1-9(2)10-4-6-11(7-5-10)12(19)8-14(21,13(20)22-3)15(16,17)18/h4-7,9,21H,8H2,1-3H3
InChIKeyOEJGHZYMFABHKU-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.85
Rot. Bonds5

About methyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate

methyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate (PubChem CID 3763811) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is methyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate
PubChem CID3763811
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Namemethyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)c1ccc(C(C)C)cc1)C(F)(F)F
InChIInChI=1S/C15H17F3O4/c1-9(2)10-4-6-11(7-5-10)12(19)8-14(21,13(20)22-3)15(16,17)18/h4-7,9,21H,8H2,1-3H3
InChIKeyOEJGHZYMFABHKU-UHFFFAOYSA-N
XLogP2.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate?
The IUPAC name of methyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate (CID 3763811) is methyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate is COC(=O)C(O)(CC(=O)c1ccc(C(C)C)cc1)C(F)(F)F.
What is the InChIKey of methyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate?
The InChIKey is OEJGHZYMFABHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4/c1-9(2)10-4-6-11(7-5-10)12(19)8-14(21,13(20)22-3)15(16,17)18/h4-7,9,21H,8H2,1-3H3.
What are the key properties of methyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate?
methyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate has a molecular weight of 318.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-oxo-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 3763811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).