(E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one

C19H20FN2O2+ — CID 143583526

IUPAC(E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one
SMILESC/C(=C\C(=O)N1CCC(c2ccc(F)cc2)C1)c1cc[n+](O)cc1
InChIInChI=1S/C19H20FN2O2/c1-14(15-7-10-22(24)11-8-15)12-19(23)21-9-6-17(13-21)16-2-4-18(20)5-3-16/h2-5,7-8,10-12,17,24H,6,9,13H2,1H3/q+1/b14-12+
InChIKeyRSMAQXDKUZTGQJ-WYMLVPIESA-N
MW327.38 g/mol
LogP2.77
Rot. Bonds3

About (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one

(E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one (PubChem CID 143583526) has the molecular formula C19H20FN2O2+ and a molecular weight of 327.38 g/mol. Its IUPAC name is (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one
PubChem CID143583526
Molecular FormulaC19H20FN2O2+
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one
SMILESC/C(=C\C(=O)N1CCC(c2ccc(F)cc2)C1)c1cc[n+](O)cc1
InChIInChI=1S/C19H20FN2O2/c1-14(15-7-10-22(24)11-8-15)12-19(23)21-9-6-17(13-21)16-2-4-18(20)5-3-16/h2-5,7-8,10-12,17,24H,6,9,13H2,1H3/q+1/b14-12+
InChIKeyRSMAQXDKUZTGQJ-WYMLVPIESA-N
XLogP2.77
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one?
The IUPAC name of (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one (CID 143583526) is (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one is C/C(=C\C(=O)N1CCC(c2ccc(F)cc2)C1)c1cc[n+](O)cc1.
What is the InChIKey of (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one?
The InChIKey is RSMAQXDKUZTGQJ-WYMLVPIESA-N. The full InChI is InChI=1S/C19H20FN2O2/c1-14(15-7-10-22(24)11-8-15)12-19(23)21-9-6-17(13-21)16-2-4-18(20)5-3-16/h2-5,7-8,10-12,17,24H,6,9,13H2,1H3/q+1/b14-12+.
What are the key properties of (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one?
(E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one has a molecular weight of 327.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1-hydroxypyridin-1-ium-4-yl)but-2-en-1-one is sourced from PubChem (CID 143583526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).