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

C18H16F3NO4 — CID 67330416

IUPAC(E)-3-methoxy-2-[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1cccc(C)c1COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C18H16F3NO4/c1-11-5-3-6-12(14(9-25-2)17(23)24)13(11)10-26-16-8-4-7-15(22-16)18(19,20)21/h3-9H,10H2,1-2H3,(H,23,24)/b14-9+
InChIKeyJLTUKDGVUWWUGN-NTEUORMPSA-N
MW367.32 g/mol
LogP4.06
Rot. Bonds6

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

(E)-3-methoxy-2-[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid (PubChem CID 67330416) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is (E)-3-methoxy-2-[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methoxy-2-[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid
PubChem CID67330416
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Name(E)-3-methoxy-2-[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1cccc(C)c1COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C18H16F3NO4/c1-11-5-3-6-12(14(9-25-2)17(23)24)13(11)10-26-16-8-4-7-15(22-16)18(19,20)21/h3-9H,10H2,1-2H3,(H,23,24)/b14-9+
InChIKeyJLTUKDGVUWWUGN-NTEUORMPSA-N
XLogP4.06
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 ≤ 54.06
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 (E)-3-methoxy-2-[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-methoxy-2-[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid (CID 67330416) is (E)-3-methoxy-2-[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-methoxy-2-[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-methoxy-2-[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid is CO/C=C(/C(=O)O)c1cccc(C)c1COc1cccc(C(F)(F)F)n1.
What is the InChIKey of (E)-3-methoxy-2-[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
The InChIKey is JLTUKDGVUWWUGN-NTEUORMPSA-N. The full InChI is InChI=1S/C18H16F3NO4/c1-11-5-3-6-12(14(9-25-2)17(23)24)13(11)10-26-16-8-4-7-15(22-16)18(19,20)21/h3-9H,10H2,1-2H3,(H,23,24)/b14-9+.
What are the key properties of (E)-3-methoxy-2-[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
(E)-3-methoxy-2-[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 367.32 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxy-2-[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67330416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).