3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione

C21H22ClNO3 — CID 90750009

IUPAC3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione
SMILESCc1cc(-c2ccc(Cl)cc2)cc(C)c1C1C(=O)NC(C)(CCO)C1=O
InChIInChI=1S/C21H22ClNO3/c1-12-10-15(14-4-6-16(22)7-5-14)11-13(2)17(12)18-19(25)21(3,8-9-24)23-20(18)26/h4-7,10-11,18,24H,8-9H2,1-3H3,(H,23,26)
InChIKeyODKZGMVEHNJUOT-UHFFFAOYSA-N
MW371.86 g/mol
LogP3.55
Rot. Bonds4

About 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione

3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione (PubChem CID 90750009) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione
PubChem CID90750009
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione
SMILESCc1cc(-c2ccc(Cl)cc2)cc(C)c1C1C(=O)NC(C)(CCO)C1=O
InChIInChI=1S/C21H22ClNO3/c1-12-10-15(14-4-6-16(22)7-5-14)11-13(2)17(12)18-19(25)21(3,8-9-24)23-20(18)26/h4-7,10-11,18,24H,8-9H2,1-3H3,(H,23,26)
InChIKeyODKZGMVEHNJUOT-UHFFFAOYSA-N
XLogP3.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione
CID 67493809
3-(2,4-dichloro-6-methylphenyl)-5,5-dimethylpyrrolidine-2,4-dione
CID 142928635
3-[5-(4-chlorophenyl)-2-methylphenyl]-6,6-dimethylpiperidine-2,4-dione
CID 123475658
3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 91348064
3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methyl-1-azaspiro[4.5]decane-2,4-dione
CID 91213569
2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
CID 91518992
3-(2,4-dimethylphenyl)-5-methyl-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 22419420
3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one
CID 54716251
6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one
CID 130297920
4-(4-chlorophenyl)-5-hydroxy-5-methyl-1H-pyrrol-2-one
CID 126601856
3-(4-cyclopropyl-2,6-dimethylphenyl)-5,5-dimethylpyrrolidine-2,4-dione
CID 67403997
3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione
CID 91567674

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione?
The IUPAC name of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione (CID 90750009) is 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione?
The canonical SMILES for 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione is Cc1cc(-c2ccc(Cl)cc2)cc(C)c1C1C(=O)NC(C)(CCO)C1=O.
What is the InChIKey of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione?
The InChIKey is ODKZGMVEHNJUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-12-10-15(14-4-6-16(22)7-5-14)11-13(2)17(12)18-19(25)21(3,8-9-24)23-20(18)26/h4-7,10-11,18,24H,8-9H2,1-3H3,(H,23,26).
What are the key properties of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione?
3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione has a molecular weight of 371.86 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(2-hydroxyethyl)-5-methylpyrrolidine-2,4-dione is sourced from PubChem (CID 90750009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).