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

C18H19Cl2NO4 — CID 71092576

IUPAC1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol
SMILESCOc1ccc(C(O)Cc2c(Cl)c[n+]([O-])cc2Cl)cc1OCC1CC1
InChIInChI=1S/C18H19Cl2NO4/c1-24-17-5-4-12(6-18(17)25-10-11-2-3-11)16(22)7-13-14(19)8-21(23)9-15(13)20/h4-6,8-9,11,16,22H,2-3,7,10H2,1H3
InChIKeyXPSCJSYYSCLZJV-UHFFFAOYSA-N
MW384.26 g/mol
LogP3.70
Rot. Bonds7

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

1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol (PubChem CID 71092576) has the molecular formula C18H19Cl2NO4 and a molecular weight of 384.26 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol
PubChem CID71092576
Molecular FormulaC18H19Cl2NO4
Molecular Weight384.26 g/mol
Exact Mass383.07
IUPAC Name1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol
SMILESCOc1ccc(C(O)Cc2c(Cl)c[n+]([O-])cc2Cl)cc1OCC1CC1
InChIInChI=1S/C18H19Cl2NO4/c1-24-17-5-4-12(6-18(17)25-10-11-2-3-11)16(22)7-13-14(19)8-21(23)9-15(13)20/h4-6,8-9,11,16,22H,2-3,7,10H2,1H3
InChIKeyXPSCJSYYSCLZJV-UHFFFAOYSA-N
XLogP3.70
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 53.70
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-(cyclopropylmethoxy)-4-[2-(3,5-dichloro-4-pyridinyl)-1-hydroxyethyl]phenyl] hypofluorite
CID 70861939
[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-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 71092511
[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
2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol
CID 90186728
[(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-(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
1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]but-2-yn-1-ol
CID 155366125
3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(3,4-dimethoxyphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium
CID 89455553
3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(3,4-dimethoxyphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium
CID 89455555
[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 1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol?
The IUPAC name of 1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol (CID 71092576) is 1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol is COc1ccc(C(O)Cc2c(Cl)c[n+]([O-])cc2Cl)cc1OCC1CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol?
The InChIKey is XPSCJSYYSCLZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO4/c1-24-17-5-4-12(6-18(17)25-10-11-2-3-11)16(22)7-13-14(19)8-21(23)9-15(13)20/h4-6,8-9,11,16,22H,2-3,7,10H2,1H3.
What are the key properties of 1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol?
1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol has a molecular weight of 384.26 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethanol is sourced from PubChem (CID 71092576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).