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

C21H32FNO2 — CID 58016220

IUPAC5-(butoxymethyl)-4-fluoro-1-(4-hexylphenyl)pyrrolidin-2-one
SMILESCCCCCCc1ccc(N2C(=O)CC(F)C2COCCCC)cc1
InChIInChI=1S/C21H32FNO2/c1-3-5-7-8-9-17-10-12-18(13-11-17)23-20(16-25-14-6-4-2)19(22)15-21(23)24/h10-13,19-20H,3-9,14-16H2,1-2H3
InChIKeyCVQZYJFXNOIPPI-UHFFFAOYSA-N
MW349.49 g/mol
LogP5.07
Rot. Bonds11

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

5-(butoxymethyl)-4-fluoro-1-(4-hexylphenyl)pyrrolidin-2-one (PubChem CID 58016220) has the molecular formula C21H32FNO2 and a molecular weight of 349.49 g/mol. Its IUPAC name is 5-(butoxymethyl)-4-fluoro-1-(4-hexylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-(butoxymethyl)-4-fluoro-1-(4-hexylphenyl)pyrrolidin-2-one
PubChem CID58016220
Molecular FormulaC21H32FNO2
Molecular Weight349.49 g/mol
Exact Mass349.24
IUPAC Name5-(butoxymethyl)-4-fluoro-1-(4-hexylphenyl)pyrrolidin-2-one
SMILESCCCCCCc1ccc(N2C(=O)CC(F)C2COCCCC)cc1
InChIInChI=1S/C21H32FNO2/c1-3-5-7-8-9-17-10-12-18(13-11-17)23-20(16-25-14-6-4-2)19(22)15-21(23)24/h10-13,19-20H,3-9,14-16H2,1-2H3
InChIKeyCVQZYJFXNOIPPI-UHFFFAOYSA-N
XLogP5.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(butoxymethyl)-4-fluoro-1-(4-hexylphenyl)pyrrolidin-2-one?
The IUPAC name of 5-(butoxymethyl)-4-fluoro-1-(4-hexylphenyl)pyrrolidin-2-one (CID 58016220) is 5-(butoxymethyl)-4-fluoro-1-(4-hexylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 5-(butoxymethyl)-4-fluoro-1-(4-hexylphenyl)pyrrolidin-2-one?
The canonical SMILES for 5-(butoxymethyl)-4-fluoro-1-(4-hexylphenyl)pyrrolidin-2-one is CCCCCCc1ccc(N2C(=O)CC(F)C2COCCCC)cc1.
What is the InChIKey of 5-(butoxymethyl)-4-fluoro-1-(4-hexylphenyl)pyrrolidin-2-one?
The InChIKey is CVQZYJFXNOIPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO2/c1-3-5-7-8-9-17-10-12-18(13-11-17)23-20(16-25-14-6-4-2)19(22)15-21(23)24/h10-13,19-20H,3-9,14-16H2,1-2H3.
What are the key properties of 5-(butoxymethyl)-4-fluoro-1-(4-hexylphenyl)pyrrolidin-2-one?
5-(butoxymethyl)-4-fluoro-1-(4-hexylphenyl)pyrrolidin-2-one has a molecular weight of 349.49 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-4-fluoro-1-(4-hexylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 58016220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).