1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione

C12H11FN2O3 — CID 176880449

IUPAC1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCOc1ccncc1[18F]
InChIInChI=1S/C12H11FN2O3/c13-9-8-14-5-4-10(9)18-7-1-6-15-11(16)2-3-12(15)17/h2-5,8H,1,6-7H2/i13-1
InChIKeyUYAPOKDWTRFBKZ-HSGWXFLFSA-N
MW249.23 g/mol
LogP0.91
Rot. Bonds5

About 1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione

1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione (PubChem CID 176880449) has the molecular formula C12H11FN2O3 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione
PubChem CID176880449
Molecular FormulaC12H11FN2O3
Molecular Weight249.23 g/mol
Exact Mass249.08
IUPAC Name1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCOc1ccncc1[18F]
InChIInChI=1S/C12H11FN2O3/c13-9-8-14-5-4-10(9)18-7-1-6-15-11(16)2-3-12(15)17/h2-5,8H,1,6-7H2/i13-1
InChIKeyUYAPOKDWTRFBKZ-HSGWXFLFSA-N
XLogP0.91
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione
CID 94688559
1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione
CID 94719132
1-[2-(4-fluorophenoxy)ethyl]pyrrole-2,5-dione
CID 82116529
4-(difluoromethoxy)-3-fluoropyridine
CID 121231957
3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate
CID 153373502
1-[6-[(6-fluoro-1,2-dihydropyridin-5-yl)oxy]hexyl]pyrrole-2,5-dione
CID 142846533
1-[2-(2-ethylphenoxy)ethyl]pyrrole-2,5-dione
CID 94266003
1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;methane
CID 160561289
1-(4-methylperoxybutyl)pyrrole-2,5-dione
CID 20805365
1-[3-(2-aminophenoxy)propyl]pyrazin-2-one
CID 112753689
3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 107689821
3-fluoro-4-(fluoromethyl)pyridine
CID 105427398

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione (CID 176880449) is 1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCCOc1ccncc1[18F].
What is the InChIKey of 1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione?
The InChIKey is UYAPOKDWTRFBKZ-HSGWXFLFSA-N. The full InChI is InChI=1S/C12H11FN2O3/c13-9-8-14-5-4-10(9)18-7-1-6-15-11(16)2-3-12(15)17/h2-5,8H,1,6-7H2/i13-1.
What are the key properties of 1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione?
1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione has a molecular weight of 249.23 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione is sourced from PubChem (CID 176880449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).