methyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate

C12H12F3NO4 — CID 54558552

IUPACmethyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate
SMILESCOC=C(COc1cccc(C(F)(F)F)n1)C(=O)OC
InChIInChI=1S/C12H12F3NO4/c1-18-6-8(11(17)19-2)7-20-10-5-3-4-9(16-10)12(13,14)15/h3-6H,7H2,1-2H3
InChIKeyZOXLYFCIAXFDTQ-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.18
Rot. Bonds5

About methyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate

methyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate (PubChem CID 54558552) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is methyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate
PubChem CID54558552
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Namemethyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate
SMILESCOC=C(COc1cccc(C(F)(F)F)n1)C(=O)OC
InChIInChI=1S/C12H12F3NO4/c1-18-6-8(11(17)19-2)7-20-10-5-3-4-9(16-10)12(13,14)15/h3-6H,7H2,1-2H3
InChIKeyZOXLYFCIAXFDTQ-UHFFFAOYSA-N
XLogP2.18
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]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

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate?
The IUPAC name of methyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate (CID 54558552) is methyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate.
What is the SMILES notation for methyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate?
The canonical SMILES for methyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate is COC=C(COc1cccc(C(F)(F)F)n1)C(=O)OC.
What is the InChIKey of methyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate?
The InChIKey is ZOXLYFCIAXFDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-18-6-8(11(17)19-2)7-20-10-5-3-4-9(16-10)12(13,14)15/h3-6H,7H2,1-2H3.
What are the key properties of methyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate?
methyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate has a molecular weight of 291.23 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]prop-2-enoate is sourced from PubChem (CID 54558552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).