5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one

C21H21NO3 — CID 88644789

IUPAC5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one
SMILESCCCCOC1C(c2ccccc2)C(=C=O)C(=O)N1c1ccccc1
InChIInChI=1S/C21H21NO3/c1-2-3-14-25-21-19(16-10-6-4-7-11-16)18(15-23)20(24)22(21)17-12-8-5-9-13-17/h4-13,19,21H,2-3,14H2,1H3
InChIKeyCANNCFIXVMMKJQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.72
Rot. Bonds6

About 5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one

5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one (PubChem CID 88644789) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one.

Molecular Properties

Compound Name5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one
PubChem CID88644789
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one
SMILESCCCCOC1C(c2ccccc2)C(=C=O)C(=O)N1c1ccccc1
InChIInChI=1S/C21H21NO3/c1-2-3-14-25-21-19(16-10-6-4-7-11-16)18(15-23)20(24)22(21)17-12-8-5-9-13-17/h4-13,19,21H,2-3,14H2,1H3
InChIKeyCANNCFIXVMMKJQ-UHFFFAOYSA-N
XLogP3.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-1-benzyl-5-butoxy-3-(4-methoxyphenyl)-4-phenylimidazolidin-2-one
CID 101122993
[(2S)-2-butoxycyclopropyl]benzene
CID 90226086
[(1R,2R)-2-butoxycyclopropyl]benzene
CID 13263839
[(1R,2S)-2-butoxycyclopropyl]benzene
CID 13263840
(5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one
CID 97301803
5-decoxy-2-phenyl-1,3-dioxane
CID 15077847
1-hexyl-3,4-diphenylpyrrolidine-2,5-dione
CID 58821955
1,4-diphenyl-3,3-dipropylazetidin-2-one
CID 70304268
(7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one
CID 67753595
4-butoxy-1-ethyl-5-phenyl-3,4-dihydropyridin-2-one
CID 150739756
butyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 162719815
(2S)-2-butyl-3-phenyl-1,2-dihydroquinazolin-4-one
CID 125492546

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one?
The IUPAC name of 5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one (CID 88644789) is 5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one.
What is the SMILES notation for 5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one?
The canonical SMILES for 5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one is CCCCOC1C(c2ccccc2)C(=C=O)C(=O)N1c1ccccc1.
What is the InChIKey of 5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one?
The InChIKey is CANNCFIXVMMKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-3-14-25-21-19(16-10-6-4-7-11-16)18(15-23)20(24)22(21)17-12-8-5-9-13-17/h4-13,19,21H,2-3,14H2,1H3.
What are the key properties of 5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one?
5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one has a molecular weight of 335.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3-(oxomethylidene)-1,4-diphenylpyrrolidin-2-one is sourced from PubChem (CID 88644789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).