1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione

C16H20ClNO3 — CID 111476517

IUPAC1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione
SMILESCCC1(CC)CC(=O)N(CC(O)c2cccc(Cl)c2)C1=O
InChIInChI=1S/C16H20ClNO3/c1-3-16(4-2)9-14(20)18(15(16)21)10-13(19)11-6-5-7-12(17)8-11/h5-8,13,19H,3-4,9-10H2,1-2H3
InChIKeyWNUQAAMMPVUVJA-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.94
Rot. Bonds5

About 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione

1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione (PubChem CID 111476517) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione
PubChem CID111476517
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione
SMILESCCC1(CC)CC(=O)N(CC(O)c2cccc(Cl)c2)C1=O
InChIInChI=1S/C16H20ClNO3/c1-3-16(4-2)9-14(20)18(15(16)21)10-13(19)11-6-5-7-12(17)8-11/h5-8,13,19H,3-4,9-10H2,1-2H3
InChIKeyWNUQAAMMPVUVJA-UHFFFAOYSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 111969239
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 111476304
3,3-diethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2,5-dione
CID 54904300
3-(3-chlorophenyl)-3-hydroxypropanoate
CID 19770450
3-chloro-1-(3-chlorophenyl)propan-1-ol
CID 22621587
1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 79040413
(1R)-2-chloro-1-(3-chlorophenyl)ethanol
CID 10375278
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,3-diethylpyrrolidine-2,5-dione
CID 42947874
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one
CID 97067489
N-[1-[2-(3-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 71986979
2-[(2R)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 94385512
(1R)-1-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanol
CID 39389983

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione (CID 111476517) is 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione is CCC1(CC)CC(=O)N(CC(O)c2cccc(Cl)c2)C1=O.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione?
The InChIKey is WNUQAAMMPVUVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-3-16(4-2)9-14(20)18(15(16)21)10-13(19)11-6-5-7-12(17)8-11/h5-8,13,19H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione?
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione has a molecular weight of 309.79 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,3-diethylpyrrolidine-2,5-dione is sourced from PubChem (CID 111476517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).