1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione

C21H31NO4 — CID 42947874

IUPAC1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione
SMILESCCC1(CC)CC(=O)N(CC(O)COc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C21H31NO4/c1-6-21(7-2)12-18(24)22(19(21)25)13-16(23)14-26-17-10-8-15(9-11-17)20(3,4)5/h8-11,16,23H,6-7,12-14H2,1-5H3
InChIKeyJJMHKNOEMMTISA-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.29
Rot. Bonds7

About 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione

1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione (PubChem CID 42947874) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione
PubChem CID42947874
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione
SMILESCCC1(CC)CC(=O)N(CC(O)COc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C21H31NO4/c1-6-21(7-2)12-18(24)22(19(21)25)13-16(23)14-26-17-10-8-15(9-11-17)20(3,4)5/h8-11,16,23H,6-7,12-14H2,1-5H3
InChIKeyJJMHKNOEMMTISA-UHFFFAOYSA-N
XLogP3.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-diethyl-1-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]pyrrolidine-2,5-dione
CID 42947875
3-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 18086921
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 18087083
3-[3-[4-[2-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 2884368
3-[(2S)-3-[4-[2-[4-[(2R)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 92853467
2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 18205470
2-[3-(4-acetylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 18087088
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
2-[(2R)-2-hydroxy-3-phenoxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 92794551
3-[(2S)-3-[4-[(2S)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione
CID 41299797
(2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol
CID 97307841

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione (CID 42947874) is 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione is CCC1(CC)CC(=O)N(CC(O)COc2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione?
The InChIKey is JJMHKNOEMMTISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-6-21(7-2)12-18(24)22(19(21)25)13-16(23)14-26-17-10-8-15(9-11-17)20(3,4)5/h8-11,16,23H,6-7,12-14H2,1-5H3.
What are the key properties of 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione?
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione has a molecular weight of 361.48 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione is sourced from PubChem (CID 42947874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).