1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one

C18H18ClNO — CID 168509240

IUPAC1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccccc1Cc1ccccc1
InChIInChI=1S/C18H18ClNO/c19-12-15-11-18(21)20(13-15)17-9-5-4-8-16(17)10-14-6-2-1-3-7-14/h1-9,15H,10-13H2
InChIKeyGTAXKQKSVCBDDA-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.87
Rot. Bonds4

About 1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one

1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168509240) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168509240
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccccc1Cc1ccccc1
InChIInChI=1S/C18H18ClNO/c19-12-15-11-18(21)20(13-15)17-9-5-4-8-16(17)10-14-6-2-1-3-7-14/h1-9,15H,10-13H2
InChIKeyGTAXKQKSVCBDDA-UHFFFAOYSA-N
XLogP3.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168509230
4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168509216
4-(chloromethyl)-1-(2-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168509079
4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
CID 168506995
1-(2-chloro-3-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509484
4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 168509083
4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one
CID 168509517
4-(bromomethyl)-1-[2-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168505915
1-[2-(2-hydroxyethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663882
4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168508019
4-(chloromethyl)-1-(4-phenyldiazenylphenyl)pyrrolidin-2-one
CID 168508906
4-chloro-1-(2-ethylphenyl)pyrrolidin-2-one
CID 168687542

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168509240) is 1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one is O=C1CC(CCl)CN1c1ccccc1Cc1ccccc1.
What is the InChIKey of 1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is GTAXKQKSVCBDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c19-12-15-11-18(21)20(13-15)17-9-5-4-8-16(17)10-14-6-2-1-3-7-14/h1-9,15H,10-13H2.
What are the key properties of 1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 299.80 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168509240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).