1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one

C21H23NO2 — CID 11110047

IUPAC1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one
SMILESCCCCC1(O)C(c2ccccc2)=CC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H23NO2/c1-2-3-14-21(24)19(18-12-8-5-9-13-18)15-20(23)22(21)16-17-10-6-4-7-11-17/h4-13,15,24H,2-3,14,16H2,1H3
InChIKeyVFONQELZMQTOPJ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.99
Rot. Bonds6

About 1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one

1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one (PubChem CID 11110047) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one.

Molecular Properties

Compound Name1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one
PubChem CID11110047
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one
SMILESCCCCC1(O)C(c2ccccc2)=CC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H23NO2/c1-2-3-14-21(24)19(18-12-8-5-9-13-18)15-20(23)22(21)16-17-10-6-4-7-11-17/h4-13,15,24H,2-3,14,16H2,1H3
InChIKeyVFONQELZMQTOPJ-UHFFFAOYSA-N
XLogP3.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one
CID 72707158
4-Chloro-5-hydroxy-5-phenyl-1-propan-2-ylpyrrol-2-one
CID 89913094
1-Benzyl-4-chloro-5-hydroxy-5-phenylpyrrol-2-one
CID 89913684
(2R)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile
CID 54693631
(2S)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one
CID 54693632
(2R)-4-acetyl-1,2-dibenzyl-3-hydroxy-2H-pyrrol-5-one
CID 54693634
(2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile
CID 54732505
3-Butyl-2-[(2-fluorophenyl)methyl]-3-hydroxy-4,5-dihydroisoindol-1-one
CID 168875450
LasB-IN-1
CID 168875457
3-Butyl-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoindol-1-one
CID 168875458
3-Butyl-2-[(4-fluorophenyl)methyl]-3-hydroxy-4,5-dihydroisoindol-1-one
CID 168875465
3-Butyl-2-[(3-fluorophenyl)methyl]-3-hydroxy-4,5-dihydroisoindol-1-one
CID 168875467

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one?
The IUPAC name of 1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one (CID 11110047) is 1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one.
What is the SMILES notation for 1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one?
The canonical SMILES for 1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one is CCCCC1(O)C(c2ccccc2)=CC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one?
The InChIKey is VFONQELZMQTOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-2-3-14-21(24)19(18-12-8-5-9-13-18)15-20(23)22(21)16-17-10-6-4-7-11-17/h4-13,15,24H,2-3,14,16H2,1H3.
What are the key properties of 1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one?
1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one has a molecular weight of 321.42 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one is sourced from PubChem (CID 11110047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).