methyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate

C17H14F3NO4 — CID 19366334

IUPACmethyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/O)c1ccccc1COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C17H14F3NO4/c1-24-16(23)13(9-22)12-6-3-2-5-11(12)10-25-15-8-4-7-14(21-15)17(18,19)20/h2-9,22H,10H2,1H3/b13-9+
InChIKeyJDRQGJOREGBGIQ-UKTHLTGXSA-N
MW353.30 g/mol
LogP3.75
Rot. Bonds5

About methyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate

methyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate (PubChem CID 19366334) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate
PubChem CID19366334
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Namemethyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/O)c1ccccc1COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C17H14F3NO4/c1-24-16(23)13(9-22)12-6-3-2-5-11(12)10-25-15-8-4-7-14(21-15)17(18,19)20/h2-9,22H,10H2,1H3/b13-9+
InChIKeyJDRQGJOREGBGIQ-UKTHLTGXSA-N
XLogP3.75
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate (CID 19366334) is methyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate is COC(=O)/C(=C/O)c1ccccc1COc1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
The InChIKey is JDRQGJOREGBGIQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H14F3NO4/c1-24-16(23)13(9-22)12-6-3-2-5-11(12)10-25-15-8-4-7-14(21-15)17(18,19)20/h2-9,22H,10H2,1H3/b13-9+.
What are the key properties of methyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
methyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate has a molecular weight of 353.30 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 19366334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).