4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one

C16H22ClNO2 — CID 168506535

IUPAC4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(CCC(C)N2CC(CCl)CC2=O)cc1
InChIInChI=1S/C16H22ClNO2/c1-12(18-11-14(10-17)9-16(18)19)3-4-13-5-7-15(20-2)8-6-13/h5-8,12,14H,3-4,9-11H2,1-2H3
InChIKeyWXIBUMXFGUHJRH-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.10
Rot. Bonds6

About 4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one

4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one (PubChem CID 168506535) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one
PubChem CID168506535
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(CCC(C)N2CC(CCl)CC2=O)cc1
InChIInChI=1S/C16H22ClNO2/c1-12(18-11-14(10-17)9-16(18)19)3-4-13-5-7-15(20-2)8-6-13/h5-8,12,14H,3-4,9-11H2,1-2H3
InChIKeyWXIBUMXFGUHJRH-UHFFFAOYSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 168692566
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid
CID 168506661
4-(hydroxymethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 163594189
4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 168506648
4-(chloromethyl)-1-(1-thiophen-2-ylethyl)pyrrolidin-2-one
CID 168506589
S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665881
4-(chloromethyl)-1-(5-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 168507830
3-(4-methoxyphenyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide
CID 22387163
4-[4-(4-methoxyphenyl)butan-2-yl]morpholine
CID 2846261
4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168507474
2-(4-methoxyphenyl)-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide
CID 110736682
[(3R)-1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]piperidin-3-yl]methanol
CID 30982517

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one (CID 168506535) is 4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one is COc1ccc(CCC(C)N2CC(CCl)CC2=O)cc1.
What is the InChIKey of 4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one?
The InChIKey is WXIBUMXFGUHJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-12(18-11-14(10-17)9-16(18)19)3-4-13-5-7-15(20-2)8-6-13/h5-8,12,14H,3-4,9-11H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one?
4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one has a molecular weight of 295.81 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 168506535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).