2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone

C17H16Cl2N2O5 — CID 56992250

IUPAC2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone
SMILESCOc1cnc(C(=O)Cc2c(Cl)c[n+]([O-])cc2Cl)cc1OC1CCOC1
InChIInChI=1S/C17H16Cl2N2O5/c1-24-17-6-20-14(5-16(17)26-10-2-3-25-9-10)15(22)4-11-12(18)7-21(23)8-13(11)19/h5-8,10H,2-4,9H2,1H3
InChIKeyPXYGEHZWDIWNKJ-UHFFFAOYSA-N
MW399.23 g/mol
LogP2.62
Rot. Bonds6

About 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone

2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone (PubChem CID 56992250) has the molecular formula C17H16Cl2N2O5 and a molecular weight of 399.23 g/mol. Its IUPAC name is 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone
PubChem CID56992250
Molecular FormulaC17H16Cl2N2O5
Molecular Weight399.23 g/mol
Exact Mass398.04
IUPAC Name2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone
SMILESCOc1cnc(C(=O)Cc2c(Cl)c[n+]([O-])cc2Cl)cc1OC1CCOC1
InChIInChI=1S/C17H16Cl2N2O5/c1-24-17-6-20-14(5-16(17)26-10-2-3-25-9-10)15(22)4-11-12(18)7-21(23)8-13(11)19/h5-8,10H,2-4,9H2,1H3
InChIKeyPXYGEHZWDIWNKJ-UHFFFAOYSA-N
XLogP2.62
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide
CID 135515535
2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone
CID 22145866
bis[4-methoxy-3-(oxolan-3-yloxy)phenyl]methanone
CID 57156728
3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal
CID 58883405
N-(2,6-dichloro-4-methoxyphenyl)-4-methoxy-3-(oxolan-3-yloxy)benzamide
CID 23204629
3,5-dichloro-4-[[4-methoxy-3-(oxolan-3-yloxy)benzoyl]amino]benzamide
CID 23204628
N-(4-amino-2,6-dichlorophenyl)-4-methoxy-3-(oxolan-3-yloxy)benzamide
CID 23204726
N-(3,5-dichloro-2,6-difluoro-4-pyridinyl)-4-methoxy-3-(oxolan-3-yloxy)benzamide
CID 23204555
N-(3,5-dichloro-4-pyridinyl)-5-methoxy-6-(oxolan-3-yloxy)pyridine-2-carboxamide
CID 23204546
4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide
CID 167227558
2-(3,5-dichloro-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone
CID 54399325
methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate
CID 167227648

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone?
The IUPAC name of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone (CID 56992250) is 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone?
The canonical SMILES for 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone is COc1cnc(C(=O)Cc2c(Cl)c[n+]([O-])cc2Cl)cc1OC1CCOC1.
What is the InChIKey of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone?
The InChIKey is PXYGEHZWDIWNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O5/c1-24-17-6-20-14(5-16(17)26-10-2-3-25-9-10)15(22)4-11-12(18)7-21(23)8-13(11)19/h5-8,10H,2-4,9H2,1H3.
What are the key properties of 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone?
2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone has a molecular weight of 399.23 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone is sourced from PubChem (CID 56992250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).