2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione

C19H14FNO3 — CID 131057841

IUPAC2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(F)cc1C#CCCO
InChIInChI=1S/C19H14FNO3/c20-15-9-8-14(13(11-15)5-3-4-10-22)12-21-18(23)16-6-1-2-7-17(16)19(21)24/h1-2,6-9,11,22H,4,10,12H2
InChIKeyOEJJENPYKWIKMF-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.36
Rot. Bonds3

About 2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione

2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 131057841) has the molecular formula C19H14FNO3 and a molecular weight of 323.32 g/mol. Its IUPAC name is 2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID131057841
Molecular FormulaC19H14FNO3
Molecular Weight323.32 g/mol
Exact Mass323.10
IUPAC Name2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(F)cc1C#CCCO
InChIInChI=1S/C19H14FNO3/c20-15-9-8-14(13(11-15)5-3-4-10-22)12-21-18(23)16-6-1-2-7-17(16)19(21)24/h1-2,6-9,11,22H,4,10,12H2
InChIKeyOEJJENPYKWIKMF-UHFFFAOYSA-N
XLogP2.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773635
3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 55206177
2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 73292298
2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131152359
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357996
1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 103500812
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione
CID 90051753
2-[(4-bromo-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773365
1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one
CID 54922933
4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile
CID 79670510
2-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]isoindole-1,3-dione
CID 162374915

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione (CID 131057841) is 2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(F)cc1C#CCCO.
What is the InChIKey of 2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is OEJJENPYKWIKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO3/c20-15-9-8-14(13(11-15)5-3-4-10-22)12-21-18(23)16-6-1-2-7-17(16)19(21)24/h1-2,6-9,11,22H,4,10,12H2.
What are the key properties of 2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 323.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 131057841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).