4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one

C18H18ClNO — CID 20544162

IUPAC4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one
SMILESO=C1NCC(CCCl)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18ClNO/c19-12-11-16-13-20-17(21)18(16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,21)
InChIKeyPXJJWAQAAUQGJX-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.35
Rot. Bonds4

About 4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one

4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one (PubChem CID 20544162) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one
PubChem CID20544162
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one
SMILESO=C1NCC(CCCl)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18ClNO/c19-12-11-16-13-20-17(21)18(16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,21)
InChIKeyPXJJWAQAAUQGJX-UHFFFAOYSA-N
XLogP3.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one?
The IUPAC name of 4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one (CID 20544162) is 4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one.
What is the SMILES notation for 4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one?
The canonical SMILES for 4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one is O=C1NCC(CCCl)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one?
The InChIKey is PXJJWAQAAUQGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c19-12-11-16-13-20-17(21)18(16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,21).
What are the key properties of 4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one?
4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one has a molecular weight of 299.80 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-3,3-diphenylpyrrolidin-2-one is sourced from PubChem (CID 20544162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).