4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one

C20H22ClNO — CID 12953546

IUPAC4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC(CCl)C(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C20H22ClNO/c1-15(2)22-14-18(13-21)20(19(22)23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3
InChIKeyHJVHZBRVMIZBPH-UHFFFAOYSA-N
MW327.86 g/mol
LogP4.08
Rot. Bonds4

About 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one

4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one (PubChem CID 12953546) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one
PubChem CID12953546
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC(CCl)C(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C20H22ClNO/c1-15(2)22-14-18(13-21)20(19(22)23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3
InChIKeyHJVHZBRVMIZBPH-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.08
H-Bond Donors ≤ 50
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-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one (CID 12953546) is 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CC(CCl)C(c2ccccc2)(c2ccccc2)C1=O.
What is the InChIKey of 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is HJVHZBRVMIZBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO/c1-15(2)22-14-18(13-21)20(19(22)23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3.
What are the key properties of 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one?
4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 327.86 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 12953546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).