4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one

C14H18ClNO3 — CID 168687879

IUPAC4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1cc(CCN2CC(Cl)CC2=O)cc(OC)c1
InChIInChI=1S/C14H18ClNO3/c1-18-12-5-10(6-13(8-12)19-2)3-4-16-9-11(15)7-14(16)17/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyMWERJTLHJJLPTP-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.09
Rot. Bonds5

About 4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one

4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 168687879) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID168687879
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1cc(CCN2CC(Cl)CC2=O)cc(OC)c1
InChIInChI=1S/C14H18ClNO3/c1-18-12-5-10(6-13(8-12)19-2)3-4-16-9-11(15)7-14(16)17/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyMWERJTLHJJLPTP-UHFFFAOYSA-N
XLogP2.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.09
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

1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711550
4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168688652
4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one
CID 168687323
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708660
4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 168687883
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690904
S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705313
4-hydroxy-1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168702349
1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708638
4-(aminomethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 168659646
4-chloro-1-hexylpyrrolidin-2-one
CID 168687403

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one (CID 168687879) is 4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one is COc1cc(CCN2CC(Cl)CC2=O)cc(OC)c1.
What is the InChIKey of 4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is MWERJTLHJJLPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-18-12-5-10(6-13(8-12)19-2)3-4-16-9-11(15)7-14(16)17/h5-6,8,11H,3-4,7,9H2,1-2H3.
What are the key properties of 4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one?
4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 283.75 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168687879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).