4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one

C14H18ClNO2 — CID 168686961

IUPAC4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCCOc1cccc(C(C)N2CC(Cl)CC2=O)c1
InChIInChI=1S/C14H18ClNO2/c1-3-18-13-6-4-5-11(7-13)10(2)16-9-12(15)8-14(16)17/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyOPMMODKYZOBYJJ-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.99
Rot. Bonds4

About 4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one

4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 168686961) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID168686961
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCCOc1cccc(C(C)N2CC(Cl)CC2=O)c1
InChIInChI=1S/C14H18ClNO2/c1-3-18-13-6-4-5-11(7-13)10(2)16-9-12(15)8-14(16)17/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyOPMMODKYZOBYJJ-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.99
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

1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713228
4-chloro-1-[1-(2-ethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168686960
1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one
CID 168686900
(3R)-N-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 95019921
1-(dichloromethyl)-3-ethoxybenzene
CID 54222929
methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692611
4-chloro-1-[1-(4-methylphenoxy)propan-2-yl]pyrrolidin-2-one
CID 168686871
1-(3-ethoxyphenyl)-5-methylhexan-1-amine
CID 83161762
chloro-(3-ethoxyphenyl)methanol
CID 141156919
1-(3-ethoxyphenyl)-2,3-dimethylbutan-1-amine
CID 105022384
1-(3-ethoxyphenyl)-4,4-dimethylpentan-1-amine
CID 55095433
ethyl 3-oxo-3-[5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanoate
CID 10357607

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one (CID 168686961) is 4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one is CCOc1cccc(C(C)N2CC(Cl)CC2=O)c1.
What is the InChIKey of 4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is OPMMODKYZOBYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-3-18-13-6-4-5-11(7-13)10(2)16-9-12(15)8-14(16)17/h4-7,10,12H,3,8-9H2,1-2H3.
What are the key properties of 4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one?
4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 267.76 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168686961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).