1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone

C21H19F2N2O3+ — CID 58505734

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone
SMILESCc1cccc(COc2cc[n+](CC(=O)c3ccc(OC(F)F)cc3)cc2)n1
InChIInChI=1S/C21H19F2N2O3/c1-15-3-2-4-17(24-15)14-27-18-9-11-25(12-10-18)13-20(26)16-5-7-19(8-6-16)28-21(22)23/h2-12,21H,13-14H2,1H3/q+1
InChIKeyKABTVLYKSJEUJJ-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.74
Rot. Bonds8

About 1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone

1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone (PubChem CID 58505734) has the molecular formula C21H19F2N2O3+ and a molecular weight of 385.39 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone
PubChem CID58505734
Molecular FormulaC21H19F2N2O3+
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone
SMILESCc1cccc(COc2cc[n+](CC(=O)c3ccc(OC(F)F)cc3)cc2)n1
InChIInChI=1S/C21H19F2N2O3/c1-15-3-2-4-17(24-15)14-27-18-9-11-25(12-10-18)13-20(26)16-5-7-19(8-6-16)28-21(22)23/h2-12,21H,13-14H2,1H3/q+1
InChIKeyKABTVLYKSJEUJJ-UHFFFAOYSA-N
XLogP3.74
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
CID 87227255
2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide
CID 87226865
1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone
CID 58505612
1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
CID 87227112
ethyl 4-[(6-methyl-2-pyridinyl)methoxy]benzoate
CID 79267932
3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate
CID 78840516
N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide
CID 126958323
[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]methanol
CID 79267363
1-[4-[(6-methoxy-2-pyridinyl)methoxy]phenyl]propan-1-one
CID 63984310
1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide
CID 87226681
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
2-methyl-4-[(6-methyl-2-pyridinyl)methoxy]aniline
CID 79267749

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone (CID 58505734) is 1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone is Cc1cccc(COc2cc[n+](CC(=O)c3ccc(OC(F)F)cc3)cc2)n1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone?
The InChIKey is KABTVLYKSJEUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N2O3/c1-15-3-2-4-17(24-15)14-27-18-9-11-25(12-10-18)13-20(26)16-5-7-19(8-6-16)28-21(22)23/h2-12,21H,13-14H2,1H3/q+1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone?
1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone has a molecular weight of 385.39 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone is sourced from PubChem (CID 58505734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).