methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate

C11H9F3O3 — CID 19020460

IUPACmethyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3O3/c1-17-10(16)9(6-15)7-3-2-4-8(5-7)11(12,13)14/h2-6,15H,1H3/b9-6+
InChIKeyOJMJEPCTXUVCAS-RMKNXTFCSA-N
MW246.18 g/mol
LogP2.78
Rot. Bonds2

About methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate

methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 19020460) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID19020460
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Namemethyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3O3/c1-17-10(16)9(6-15)7-3-2-4-8(5-7)11(12,13)14/h2-6,15H,1H3/b9-6+
InChIKeyOJMJEPCTXUVCAS-RMKNXTFCSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate 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

(E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23345818
methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 11010176
N-hydroxy-2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 88704396
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923
methyl (Z)-2-(4-fluorophenyl)-3-hydroxyprop-2-enoate
CID 67828382
methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate
CID 3124212
[[3-(trifluoromethyl)benzoyl]amino] acetate
CID 87589767
N-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)benzamide
CID 82725291
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
bromo 3-(trifluoromethyl)benzoate
CID 121344380

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 19020460) is methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)/C(=C/O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is OJMJEPCTXUVCAS-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-17-10(16)9(6-15)7-3-2-4-8(5-7)11(12,13)14/h2-6,15H,1H3/b9-6+.
What are the key properties of methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate?
methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 246.18 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 19020460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).