4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol

C21H19ClFN2O+ — CID 137093288

IUPAC4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol
SMILESCCc1cc(/C=N/c2ccc(F)c(Cl)c2)c(O)c(-c2ccccc2)[n+]1C
InChIInChI=1S/C21H18ClFN2O/c1-3-17-11-15(13-24-16-9-10-19(23)18(22)12-16)21(26)20(25(17)2)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/p+1
InChIKeyCSDRZLLCZBSYIH-UHFFFAOYSA-O
MW369.85 g/mol
LogP4.99
Rot. Bonds4

About 4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol

4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol (PubChem CID 137093288) has the molecular formula C21H19ClFN2O+ and a molecular weight of 369.85 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol
PubChem CID137093288
Molecular FormulaC21H19ClFN2O+
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol
SMILESCCc1cc(/C=N/c2ccc(F)c(Cl)c2)c(O)c(-c2ccccc2)[n+]1C
InChIInChI=1S/C21H18ClFN2O/c1-3-17-11-15(13-24-16-9-10-19(23)18(22)12-16)21(26)20(25(17)2)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/p+1
InChIKeyCSDRZLLCZBSYIH-UHFFFAOYSA-O
XLogP4.99
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

exo-6-[8-[Bis(2-chlorophenyl)-methyl]-8-azabicyclo[3.2.1]oct-3-yl]-3-pyridinol
CID 44248792
5-[[6-(2-Fluorophenyl)-3-pyridinyl]methyl]pyridin-3-ol
CID 145988023
4-[(E)-2-(3-chlorophenyl)-1-pyridin-2-ylprop-1-enyl]phenol
CID 12404180
4-[(Z)-2-(3-chlorophenyl)-1-pyridin-2-ylprop-1-enyl]phenol
CID 12404181
1-Benzyl-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-ol bromide
CID 177853538
4-Dimethylaminomethyl-3-hydroxy-6-methyl-2-(2-phenylethyl)pyridine
CID 1377342
2-(4-Chlorophenyl)pyridin-3-ol
CID 15622200
1-Benzyl-6-phenylpyridin-1-ium-3-ol
CID 135086398
2-(3-Chloro-4-fluorophenyl)pyridin-3-ol
CID 53217884
2-Benzyl-4-(3-fluorophenyl)pyridin-3-ol
CID 57232218
6-[3-Fluoro-4-(4-prop-2-enylphenyl)phenyl]pyridin-3-ol
CID 67854342
5-[3-(4-Chloro-3-fluorophenyl)phenyl]-6-(2-hydroxyethyl)pyridin-3-ol
CID 71178856

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol (CID 137093288) is 4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol is CCc1cc(/C=N/c2ccc(F)c(Cl)c2)c(O)c(-c2ccccc2)[n+]1C.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol?
The InChIKey is CSDRZLLCZBSYIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18ClFN2O/c1-3-17-11-15(13-24-16-9-10-19(23)18(22)12-16)21(26)20(25(17)2)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/p+1.
What are the key properties of 4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol?
4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol has a molecular weight of 369.85 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol is sourced from PubChem (CID 137093288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).