1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone

C20H17ClFN2O2+ — CID 58505612

IUPAC1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone
SMILESCc1cccc(COc2cc[n+](CC(=O)c3ccc(F)c(Cl)c3)cc2)n1
InChIInChI=1S/C20H17ClFN2O2/c1-14-3-2-4-16(23-14)13-26-17-7-9-24(10-8-17)12-20(25)15-5-6-19(22)18(21)11-15/h2-11H,12-13H2,1H3/q+1
InChIKeyQHEOTQRDHMWEMX-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.93
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone

1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone (PubChem CID 58505612) has the molecular formula C20H17ClFN2O2+ and a molecular weight of 371.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone
PubChem CID58505612
Molecular FormulaC20H17ClFN2O2+
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone
SMILESCc1cccc(COc2cc[n+](CC(=O)c3ccc(F)c(Cl)c3)cc2)n1
InChIInChI=1S/C20H17ClFN2O2/c1-14-3-2-4-16(23-14)13-26-17-7-9-24(10-8-17)12-20(25)15-5-6-19(22)18(21)11-15/h2-11H,12-13H2,1H3/q+1
InChIKeyQHEOTQRDHMWEMX-UHFFFAOYSA-N
XLogP3.93
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone (CID 58505612) is 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone is Cc1cccc(COc2cc[n+](CC(=O)c3ccc(F)c(Cl)c3)cc2)n1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone?
The InChIKey is QHEOTQRDHMWEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN2O2/c1-14-3-2-4-16(23-14)13-26-17-7-9-24(10-8-17)12-20(25)15-5-6-19(22)18(21)11-15/h2-11H,12-13H2,1H3/q+1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone?
1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone has a molecular weight of 371.82 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone is sourced from PubChem (CID 58505612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).