4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one

C13H16ClNO3 — CID 23345044

IUPAC4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1ccc(C2CNC(=O)C2)cc1OCCCl
InChIInChI=1S/C13H16ClNO3/c1-17-11-3-2-9(6-12(11)18-5-4-14)10-7-13(16)15-8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyJJARDAHEBYRVPF-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.92
Rot. Bonds5

About 4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one

4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one (PubChem CID 23345044) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one
PubChem CID23345044
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1ccc(C2CNC(=O)C2)cc1OCCCl
InChIInChI=1S/C13H16ClNO3/c1-17-11-3-2-9(6-12(11)18-5-4-14)10-7-13(16)15-8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyJJARDAHEBYRVPF-UHFFFAOYSA-N
XLogP1.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one?
The IUPAC name of 4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one (CID 23345044) is 4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one is COc1ccc(C2CNC(=O)C2)cc1OCCCl.
What is the InChIKey of 4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one?
The InChIKey is JJARDAHEBYRVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-17-11-3-2-9(6-12(11)18-5-4-14)10-7-13(16)15-8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one?
4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one has a molecular weight of 269.73 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 23345044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).