1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione

C14H15Cl2NO4 — CID 102468792

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione
SMILESCC(c1ccc(Cl)cc1Cl)N1C(=O)C(O)C(C)(CO)C1=O
InChIInChI=1S/C14H15Cl2NO4/c1-7(9-4-3-8(15)5-10(9)16)17-12(20)11(19)14(2,6-18)13(17)21/h3-5,7,11,18-19H,6H2,1-2H3
InChIKeyRKTHFOUULYEFAX-UHFFFAOYSA-N
MW332.18 g/mol
LogP1.78
Rot. Bonds3

About 1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione

1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione (PubChem CID 102468792) has the molecular formula C14H15Cl2NO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione
PubChem CID102468792
Molecular FormulaC14H15Cl2NO4
Molecular Weight332.18 g/mol
Exact Mass331.04
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione
SMILESCC(c1ccc(Cl)cc1Cl)N1C(=O)C(O)C(C)(CO)C1=O
InChIInChI=1S/C14H15Cl2NO4/c1-7(9-4-3-8(15)5-10(9)16)17-12(20)11(19)14(2,6-18)13(17)21/h3-5,7,11,18-19H,6H2,1-2H3
InChIKeyRKTHFOUULYEFAX-UHFFFAOYSA-N
XLogP1.78
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione (CID 102468792) is 1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione is CC(c1ccc(Cl)cc1Cl)N1C(=O)C(O)C(C)(CO)C1=O.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione?
The InChIKey is RKTHFOUULYEFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO4/c1-7(9-4-3-8(15)5-10(9)16)17-12(20)11(19)14(2,6-18)13(17)21/h3-5,7,11,18-19H,6H2,1-2H3.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione?
1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione has a molecular weight of 332.18 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-4-hydroxy-3-(hydroxymethyl)-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 102468792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).