1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium

C19H23F3NO4+ — CID 58866103

IUPAC1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium
SMILESCCC(CC)Oc1cc(C)c(-c2ccc(OC(F)(F)F)cc2OC)[n+](O)c1
InChIInChI=1S/C19H23F3NO4/c1-5-13(6-2)26-15-9-12(3)18(23(24)11-15)16-8-7-14(10-17(16)25-4)27-19(20,21)22/h7-11,13,24H,5-6H2,1-4H3/q+1
InChIKeyVZQLPWNIFPYFSH-UHFFFAOYSA-N
MW386.39 g/mol
LogP4.66
Rot. Bonds7

About 1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium

1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium (PubChem CID 58866103) has the molecular formula C19H23F3NO4+ and a molecular weight of 386.39 g/mol. Its IUPAC name is 1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium.

Molecular Properties

Compound Name1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium
PubChem CID58866103
Molecular FormulaC19H23F3NO4+
Molecular Weight386.39 g/mol
Exact Mass386.16
IUPAC Name1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium
SMILESCCC(CC)Oc1cc(C)c(-c2ccc(OC(F)(F)F)cc2OC)[n+](O)c1
InChIInChI=1S/C19H23F3NO4/c1-5-13(6-2)26-15-9-12(3)18(23(24)11-15)16-8-7-14(10-17(16)25-4)27-19(20,21)22/h7-11,13,24H,5-6H2,1-4H3/q+1
InChIKeyVZQLPWNIFPYFSH-UHFFFAOYSA-N
XLogP4.66
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine
CID 10073115
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
3-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-pentan-3-yl-2H-pyrazine;hydrochloride
CID 175372164
1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine
CID 58703226
(2R)-2-amino-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171236237
1-[(1R)-1-(2-methoxyphenyl)ethyl]-2-methyl-4-(trifluoromethoxy)benzene
CID 134959786
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylpentan-2-ol
CID 171266279
6-[4-methoxy-2-(trifluoromethoxy)phenyl]-N,5-dimethyl-3-pentan-3-yloxypyridin-2-amine
CID 21104809
5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-N-pentan-3-ylpyrazin-2-amine
CID 58804425
1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride
CID 170889486
2-[2-methoxy-4-(trifluoromethoxy)phenyl]furan
CID 168525707
(2R)-2-amino-2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethanol
CID 66515505

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium?
The IUPAC name of 1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium (CID 58866103) is 1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium.
What is the SMILES notation for 1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium?
The canonical SMILES for 1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium is CCC(CC)Oc1cc(C)c(-c2ccc(OC(F)(F)F)cc2OC)[n+](O)c1.
What is the InChIKey of 1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium?
The InChIKey is VZQLPWNIFPYFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3NO4/c1-5-13(6-2)26-15-9-12(3)18(23(24)11-15)16-8-7-14(10-17(16)25-4)27-19(20,21)22/h7-11,13,24H,5-6H2,1-4H3/q+1.
What are the key properties of 1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium?
1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium has a molecular weight of 386.39 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methyl-5-pentan-3-yloxypyridin-1-ium is sourced from PubChem (CID 58866103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).