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

C18H16F3NO4 — CID 67337820

IUPAC3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]but-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C18H16F3NO4/c1-11(25-2)16(17(23)24)13-7-4-3-6-12(13)10-26-15-9-5-8-14(22-15)18(19,20)21/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyJHEJWUYRZCWVSJ-UHFFFAOYSA-N
MW367.32 g/mol
LogP4.14
Rot. Bonds6

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

3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]but-2-enoic acid (PubChem CID 67337820) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]but-2-enoic acid
PubChem CID67337820
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Name3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]but-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C18H16F3NO4/c1-11(25-2)16(17(23)24)13-7-4-3-6-12(13)10-26-15-9-5-8-14(22-15)18(19,20)21/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyJHEJWUYRZCWVSJ-UHFFFAOYSA-N
XLogP4.14
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 54.14
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]but-2-enoic acid?
The IUPAC name of 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]but-2-enoic acid (CID 67337820) is 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]but-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]but-2-enoic acid?
The canonical SMILES for 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]but-2-enoic acid is COC(C)=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]but-2-enoic acid?
The InChIKey is JHEJWUYRZCWVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4/c1-11(25-2)16(17(23)24)13-7-4-3-6-12(13)10-26-15-9-5-8-14(22-15)18(19,20)21/h3-9H,10H2,1-2H3,(H,23,24).
What are the key properties of 3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]but-2-enoic acid?
3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]but-2-enoic acid has a molecular weight of 367.32 g/mol, XLogP of 4.14, 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]but-2-enoic acid is sourced from PubChem (CID 67337820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).