2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol

C15H13Cl2F2NO4 — CID 118117236

IUPAC2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol
SMILES[2H]c1c([2H])c(C(O)Cc2c(Cl)c[n+]([O-])cc2Cl)c([2H])c(OC)c1OC(F)F
InChIInChI=1S/C15H13Cl2F2NO4/c1-23-14-4-8(2-3-13(14)24-15(18)19)12(21)5-9-10(16)6-20(22)7-11(9)17/h2-4,6-7,12,15,21H,5H2,1H3/i2D,3D,4D
InChIKeyFUCFLINELPEUMS-NRUYWUNFSA-N
MW383.19 g/mol
LogP3.51
Rot. Bonds6

About 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol

2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol (PubChem CID 118117236) has the molecular formula C15H13Cl2F2NO4 and a molecular weight of 383.19 g/mol. Its IUPAC name is 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol.

Molecular Properties

Compound Name2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol
PubChem CID118117236
Molecular FormulaC15H13Cl2F2NO4
Molecular Weight383.19 g/mol
Exact Mass382.04
IUPAC Name2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol
SMILES[2H]c1c([2H])c(C(O)Cc2c(Cl)c[n+]([O-])cc2Cl)c([2H])c(OC)c1OC(F)F
InChIInChI=1S/C15H13Cl2F2NO4/c1-23-14-4-8(2-3-13(14)24-15(18)19)12(21)5-9-10(16)6-20(22)7-11(9)17/h2-4,6-7,12,15,21H,5H2,1H3/i2D,3D,4D
InChIKeyFUCFLINELPEUMS-NRUYWUNFSA-N
XLogP3.51
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol
CID 90186728
1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol
CID 71092576
(1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol
CID 159814042
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-hydroxy-4-methoxybenzoate
CID 90187261
1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide
CID 162338970
[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate
CID 89266640
3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate
CID 71092554
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate
CID 78104773
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate
CID 71542368
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate
CID 78104960
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate
CID 86703869
[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride
CID 175012144

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol?
The IUPAC name of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol (CID 118117236) is 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol.
What is the SMILES notation for 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol?
The canonical SMILES for 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol is [2H]c1c([2H])c(C(O)Cc2c(Cl)c[n+]([O-])cc2Cl)c([2H])c(OC)c1OC(F)F.
What is the InChIKey of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol?
The InChIKey is FUCFLINELPEUMS-NRUYWUNFSA-N. The full InChI is InChI=1S/C15H13Cl2F2NO4/c1-23-14-4-8(2-3-13(14)24-15(18)19)12(21)5-9-10(16)6-20(22)7-11(9)17/h2-4,6-7,12,15,21H,5H2,1H3/i2D,3D,4D.
What are the key properties of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol?
2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol has a molecular weight of 383.19 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol is sourced from PubChem (CID 118117236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).