3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one

C17H20FNO2 — CID 89014870

IUPAC3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one
SMILESC#Cc1ccc(N2CC(CCCCCC)OC2=O)cc1F
InChIInChI=1S/C17H20FNO2/c1-3-5-6-7-8-15-12-19(17(20)21-15)14-10-9-13(4-2)16(18)11-14/h2,9-11,15H,3,5-8,12H2,1H3
InChIKeyQPRVJPOTUZDYNR-UHFFFAOYSA-N
MW289.35 g/mol
LogP4.10
Rot. Bonds6

About 3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one

3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one (PubChem CID 89014870) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is 3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one
PubChem CID89014870
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one
SMILESC#Cc1ccc(N2CC(CCCCCC)OC2=O)cc1F
InChIInChI=1S/C17H20FNO2/c1-3-5-6-7-8-15-12-19(17(20)21-15)14-10-9-13(4-2)16(18)11-14/h2,9-11,15H,3,5-8,12H2,1H3
InChIKeyQPRVJPOTUZDYNR-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)benzonitrile
CID 59580233
2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile
CID 59580299
5-hexyl-3-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 22368592
5-dodecyl-3-phenyl-1,3-oxazolidin-2-one
CID 23270939
3-(4-cyclopropylphenyl)-5-hexyl-1,3-oxazolidin-2-one
CID 59580221
(5R)-5-hexyl-3-thiophen-3-yl-1,3-oxazolidin-2-one
CID 124582743
5-hexyl-3-quinazolin-7-yl-1,3-oxazolidin-2-one
CID 59580231
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzonitrile
CID 67538154
2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
CID 78008729
(5S)-5-hexyl-3-thiophen-2-yl-1,3-oxazolidin-2-one
CID 124582742
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
5-(3-aminopropyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 115060000

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one (CID 89014870) is 3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one is C#Cc1ccc(N2CC(CCCCCC)OC2=O)cc1F.
What is the InChIKey of 3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one?
The InChIKey is QPRVJPOTUZDYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-3-5-6-7-8-15-12-19(17(20)21-15)14-10-9-13(4-2)16(18)11-14/h2,9-11,15H,3,5-8,12H2,1H3.
What are the key properties of 3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one?
3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one has a molecular weight of 289.35 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89014870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).