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

C17H17Cl2F2NO4 — CID 90186728

IUPAC2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol
SMILESCCCOc1cc(C(O)Cc2c(Cl)c[n+]([O-])cc2Cl)ccc1OC(F)F
InChIInChI=1S/C17H17Cl2F2NO4/c1-2-5-25-16-6-10(3-4-15(16)26-17(20)21)14(23)7-11-12(18)8-22(24)9-13(11)19/h3-4,6,8-9,14,17,23H,2,5,7H2,1H3
InChIKeyPEGMURISKOAOHJ-UHFFFAOYSA-N
MW408.23 g/mol
LogP4.29
Rot. Bonds8

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

2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol (PubChem CID 90186728) has the molecular formula C17H17Cl2F2NO4 and a molecular weight of 408.23 g/mol. Its IUPAC name is 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol.

Molecular Properties

Compound Name2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol
PubChem CID90186728
Molecular FormulaC17H17Cl2F2NO4
Molecular Weight408.23 g/mol
Exact Mass407.05
IUPAC Name2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol
SMILESCCCOc1cc(C(O)Cc2c(Cl)c[n+]([O-])cc2Cl)ccc1OC(F)F
InChIInChI=1S/C17H17Cl2F2NO4/c1-2-5-25-16-6-10(3-4-15(16)26-17(20)21)14(23)7-11-12(18)8-22(24)9-13(11)19/h3-4,6,8-9,14,17,23H,2,5,7H2,1H3
InChIKeyPEGMURISKOAOHJ-UHFFFAOYSA-N
XLogP4.29
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 54.29
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

1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol
CID 71092576
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-[2,3,6-trideuterio-4-(difluoromethoxy)-5-methoxyphenyl]ethanol
CID 118117236
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-hydroxyacetate
CID 86679512
(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] 1-methylimidazole-4-carboxylate
CID 118519529
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-(cyclopropylmethoxy)-3-formylbenzoate
CID 90186988
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] phenyl carbonate
CID 89455916
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-hydroxy-4-methoxybenzoate
CID 90187261
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-methyl-2,3-dihydrothiophene-2-carboxylate
CID 153183978
[(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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol?
The IUPAC name of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol (CID 90186728) is 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol.
What is the SMILES notation for 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol?
The canonical SMILES for 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol is CCCOc1cc(C(O)Cc2c(Cl)c[n+]([O-])cc2Cl)ccc1OC(F)F.
What is the InChIKey of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol?
The InChIKey is PEGMURISKOAOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F2NO4/c1-2-5-25-16-6-10(3-4-15(16)26-17(20)21)14(23)7-11-12(18)8-22(24)9-13(11)19/h3-4,6,8-9,14,17,23H,2,5,7H2,1H3.
What are the key properties of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol?
2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol has a molecular weight of 408.23 g/mol, XLogP of 4.29, 8 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-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol is sourced from PubChem (CID 90186728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).