methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate

C12H9F3O5 — CID 82550606

IUPACmethyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C12H9F3O5/c1-20-11(19)10(18)5-9(17)7-4-6(12(13,14)15)2-3-8(7)16/h2-5,16-17H,1H3/b9-5-
InChIKeyMDUWOSBJXFVGSX-UITAMQMPSA-N
MW290.19 g/mol
LogP2.05
Rot. Bonds3

About methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate

methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate (PubChem CID 82550606) has the molecular formula C12H9F3O5 and a molecular weight of 290.19 g/mol. Its IUPAC name is methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate
PubChem CID82550606
Molecular FormulaC12H9F3O5
Molecular Weight290.19 g/mol
Exact Mass290.04
IUPAC Namemethyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C12H9F3O5/c1-20-11(19)10(18)5-9(17)7-4-6(12(13,14)15)2-3-8(7)16/h2-5,16-17H,1H3/b9-5-
InChIKeyMDUWOSBJXFVGSX-UITAMQMPSA-N
XLogP2.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate (CID 82550606) is methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate is COC(=O)C(=O)/C=C(\O)c1cc(C(F)(F)F)ccc1O.
What is the InChIKey of methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate?
The InChIKey is MDUWOSBJXFVGSX-UITAMQMPSA-N. The full InChI is InChI=1S/C12H9F3O5/c1-20-11(19)10(18)5-9(17)7-4-6(12(13,14)15)2-3-8(7)16/h2-5,16-17H,1H3/b9-5-.
What are the key properties of methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate?
methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate has a molecular weight of 290.19 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate is sourced from PubChem (CID 82550606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).