3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid

C17H14F3NO4 — CID 66916408

IUPAC3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C17H14F3NO4/c1-24-10-13(16(22)23)12-6-3-2-5-11(12)9-25-15-8-4-7-14(21-15)17(18,19)20/h2-8,10H,9H2,1H3,(H,22,23)
InChIKeyHUGINNZOWWNDGC-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.75
Rot. Bonds6

About 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid

3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid (PubChem CID 66916408) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid
PubChem CID66916408
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C17H14F3NO4/c1-24-10-13(16(22)23)12-6-3-2-5-11(12)9-25-15-8-4-7-14(21-15)17(18,19)20/h2-8,10H,9H2,1H3,(H,22,23)
InChIKeyHUGINNZOWWNDGC-UHFFFAOYSA-N
XLogP3.75
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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 ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid (CID 66916408) is 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid is COC=C(C(=O)O)c1ccccc1COc1cccc(C(F)(F)F)n1.
What is the InChIKey of 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
The InChIKey is HUGINNZOWWNDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4/c1-24-10-13(16(22)23)12-6-3-2-5-11(12)9-25-15-8-4-7-14(21-15)17(18,19)20/h2-8,10H,9H2,1H3,(H,22,23).
What are the key properties of 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 353.30 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66916408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).