1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one

C14H14FNO2 — CID 168500548

IUPAC1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(F)cc2OCC)C1
InChIInChI=1S/C14H14FNO2/c1-3-10-7-14(17)16(9-10)12-6-5-11(15)8-13(12)18-4-2/h1,5-6,8,10H,4,7,9H2,2H3
InChIKeyHFEJKNWMIALKRA-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.21
Rot. Bonds3

About 1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one

1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168500548) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168500548
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(F)cc2OCC)C1
InChIInChI=1S/C14H14FNO2/c1-3-10-7-14(17)16(9-10)12-6-5-11(15)8-13(12)18-4-2/h1,5-6,8,10H,4,7,9H2,2H3
InChIKeyHFEJKNWMIALKRA-UHFFFAOYSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-1-(2-ethoxy-4-fluorophenyl)pyrrolidin-2-one
CID 168659342
1-(2-ethoxy-4-fluorophenyl)-4-hydroxypyrrolidin-2-one
CID 168702045
4-ethenyl-1-(2-ethoxy-4-fluorophenyl)pyrrolidin-2-one
CID 168684186
1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168500551
4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one
CID 168502443
4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one
CID 168502446
1-[(2-ethoxyphenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168500560
4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 168500823
1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502729
ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874002
1-(2-ethoxyphenyl)-4-methylpyrrolidin-2-one
CID 129259594
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one (CID 168500548) is 1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2ccc(F)cc2OCC)C1.
What is the InChIKey of 1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is HFEJKNWMIALKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-3-10-7-14(17)16(9-10)12-6-5-11(15)8-13(12)18-4-2/h1,5-6,8,10H,4,7,9H2,2H3.
What are the key properties of 1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one?
1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 247.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168500548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).