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

C18H12FNO3 — CID 131152359

IUPAC2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(C#CCO)cc1F
InChIInChI=1S/C18H12FNO3/c19-16-10-12(4-3-9-21)7-8-13(16)11-20-17(22)14-5-1-2-6-15(14)18(20)23/h1-2,5-8,10,21H,9,11H2
InChIKeyIMKIIIIYPUAKFT-UHFFFAOYSA-N
MW309.30 g/mol
LogP1.97
Rot. Bonds2

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

2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 131152359) has the molecular formula C18H12FNO3 and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID131152359
Molecular FormulaC18H12FNO3
Molecular Weight309.30 g/mol
Exact Mass309.08
IUPAC Name2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(C#CCO)cc1F
InChIInChI=1S/C18H12FNO3/c19-16-10-12(4-3-9-21)7-8-13(16)11-20-17(22)14-5-1-2-6-15(14)18(20)23/h1-2,5-8,10,21H,9,11H2
InChIKeyIMKIIIIYPUAKFT-UHFFFAOYSA-N
XLogP1.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione (CID 131152359) is 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(C#CCO)cc1F.
What is the InChIKey of 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is IMKIIIIYPUAKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO3/c19-16-10-12(4-3-9-21)7-8-13(16)11-20-17(22)14-5-1-2-6-15(14)18(20)23/h1-2,5-8,10,21H,9,11H2.
What are the key properties of 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione?
2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 309.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 131152359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).