4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one

C22H34FNO2 — CID 126713695

IUPAC4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one
SMILESCCCCCCc1ccc(N2C(=O)CC(F)C2COCCCCC)cc1
InChIInChI=1S/C22H34FNO2/c1-3-5-7-8-10-18-11-13-19(14-12-18)24-21(20(23)16-22(24)25)17-26-15-9-6-4-2/h11-14,20-21H,3-10,15-17H2,1-2H3
InChIKeyDIOIWCJKDSQEST-UHFFFAOYSA-N
MW363.52 g/mol
LogP5.46
Rot. Bonds12

About 4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one

4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one (PubChem CID 126713695) has the molecular formula C22H34FNO2 and a molecular weight of 363.52 g/mol. Its IUPAC name is 4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one
PubChem CID126713695
Molecular FormulaC22H34FNO2
Molecular Weight363.52 g/mol
Exact Mass363.26
IUPAC Name4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one
SMILESCCCCCCc1ccc(N2C(=O)CC(F)C2COCCCCC)cc1
InChIInChI=1S/C22H34FNO2/c1-3-5-7-8-10-18-11-13-19(14-12-18)24-21(20(23)16-22(24)25)17-26-15-9-6-4-2/h11-14,20-21H,3-10,15-17H2,1-2H3
InChIKeyDIOIWCJKDSQEST-UHFFFAOYSA-N
XLogP5.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.52
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one?
The IUPAC name of 4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one (CID 126713695) is 4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one?
The canonical SMILES for 4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one is CCCCCCc1ccc(N2C(=O)CC(F)C2COCCCCC)cc1.
What is the InChIKey of 4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one?
The InChIKey is DIOIWCJKDSQEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNO2/c1-3-5-7-8-10-18-11-13-19(14-12-18)24-21(20(23)16-22(24)25)17-26-15-9-6-4-2/h11-14,20-21H,3-10,15-17H2,1-2H3.
What are the key properties of 4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one?
4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one has a molecular weight of 363.52 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(4-hexylphenyl)-5-(pentoxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 126713695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).