methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate

C12H11F3O4 — CID 82550609

IUPACmethyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C12H11F3O4/c1-19-11(18)5-4-10(17)8-6-7(12(13,14)15)2-3-9(8)16/h2-3,6,16H,4-5H2,1H3
InChIKeyXPJROYDGIKXEGB-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.55
Rot. Bonds4

About methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate

methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate (PubChem CID 82550609) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate
PubChem CID82550609
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Namemethyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C12H11F3O4/c1-19-11(18)5-4-10(17)8-6-7(12(13,14)15)2-3-9(8)16/h2-3,6,16H,4-5H2,1H3
InChIKeyXPJROYDGIKXEGB-UHFFFAOYSA-N
XLogP2.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146008638
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate
CID 81198714
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate
CID 82550606
methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate
CID 171254727
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143
methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate
CID 129319237
3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 82262815
methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146009067
methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
CID 55145548
methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
CID 59845787

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate (CID 82550609) is methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate is COC(=O)CCC(=O)c1cc(C(F)(F)F)ccc1O.
What is the InChIKey of methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate?
The InChIKey is XPJROYDGIKXEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-19-11(18)5-4-10(17)8-6-7(12(13,14)15)2-3-9(8)16/h2-3,6,16H,4-5H2,1H3.
What are the key properties of methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate?
methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate has a molecular weight of 276.21 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 82550609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).