4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione

C14H12FNO4 — CID 61328600

IUPAC4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione
SMILESO=C1COCC(=O)N1c1ccc(F)cc1C#CCCO
InChIInChI=1S/C14H12FNO4/c15-11-4-5-12(10(7-11)3-1-2-6-17)16-13(18)8-20-9-14(16)19/h4-5,7,17H,2,6,8-9H2
InChIKeyWKNUJAZUQPMTKA-UHFFFAOYSA-N
MW277.25 g/mol
LogP0.45
Rot. Bonds2

About 4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione

4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione (PubChem CID 61328600) has the molecular formula C14H12FNO4 and a molecular weight of 277.25 g/mol. Its IUPAC name is 4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione.

Molecular Properties

Compound Name4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione
PubChem CID61328600
Molecular FormulaC14H12FNO4
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione
SMILESO=C1COCC(=O)N1c1ccc(F)cc1C#CCCO
InChIInChI=1S/C14H12FNO4/c15-11-4-5-12(10(7-11)3-1-2-6-17)16-13(18)8-20-9-14(16)19/h4-5,7,17H,2,6,8-9H2
InChIKeyWKNUJAZUQPMTKA-UHFFFAOYSA-N
XLogP0.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione?
The IUPAC name of 4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione (CID 61328600) is 4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione.
What is the SMILES notation for 4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione?
The canonical SMILES for 4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione is O=C1COCC(=O)N1c1ccc(F)cc1C#CCCO.
What is the InChIKey of 4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione?
The InChIKey is WKNUJAZUQPMTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4/c15-11-4-5-12(10(7-11)3-1-2-6-17)16-13(18)8-20-9-14(16)19/h4-5,7,17H,2,6,8-9H2.
What are the key properties of 4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione?
4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione has a molecular weight of 277.25 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]morpholine-3,5-dione is sourced from PubChem (CID 61328600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).