4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one

C13H15ClFNO3 — CID 168507441

IUPAC4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(OC)c(N2CC(CCl)CC2=O)cc1F
InChIInChI=1S/C13H15ClFNO3/c1-18-11-5-12(19-2)10(4-9(11)15)16-7-8(6-14)3-13(16)17/h4-5,8H,3,6-7H2,1-2H3
InChIKeyFNXGSIXGOKVITA-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.43
Rot. Bonds4

About 4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one

4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one (PubChem CID 168507441) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one
PubChem CID168507441
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(OC)c(N2CC(CCl)CC2=O)cc1F
InChIInChI=1S/C13H15ClFNO3/c1-18-11-5-12(19-2)10(4-9(11)15)16-7-8(6-14)3-13(16)17/h4-5,8H,3,6-7H2,1-2H3
InChIKeyFNXGSIXGOKVITA-UHFFFAOYSA-N
XLogP2.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one
CID 168507511
4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168507474
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
CID 168507351
4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168507753
4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one
CID 168504118
4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one
CID 168507729
1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509375
4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one
CID 168504141
4-(chloromethyl)-1-(5-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 168507830
1-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670116
4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168507470
[1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673045

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one (CID 168507441) is 4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one is COc1cc(OC)c(N2CC(CCl)CC2=O)cc1F.
What is the InChIKey of 4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one?
The InChIKey is FNXGSIXGOKVITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-18-11-5-12(19-2)10(4-9(11)15)16-7-8(6-14)3-13(16)17/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one has a molecular weight of 287.72 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168507441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).