1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one

C14H18ClNO2 — CID 94695701

IUPAC1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one
SMILESCc1cc(Cl)ccc1OCCCN1CCCC1=O
InChIInChI=1S/C14H18ClNO2/c1-11-10-12(15)5-6-13(11)18-9-3-8-16-7-2-4-14(16)17/h5-6,10H,2-4,7-9H2,1H3
InChIKeyRWRGOADBYBHXQL-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.04
Rot. Bonds5

About 1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one

1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one (PubChem CID 94695701) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one
PubChem CID94695701
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one
SMILESCc1cc(Cl)ccc1OCCCN1CCCC1=O
InChIInChI=1S/C14H18ClNO2/c1-11-10-12(15)5-6-13(11)18-9-3-8-16-7-2-4-14(16)17/h5-6,10H,2-4,7-9H2,1H3
InChIKeyRWRGOADBYBHXQL-UHFFFAOYSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 42992476
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109
1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidin-2-one
CID 82129078
1-[3-[(5-chloro-2-ethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17212076
1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrrolidin-2-one
CID 94698119
1-[3-(2-fluoro-3,5-dimethyl-4-phenylphenoxy)propyl]pyrrolidin-2-one
CID 141398677
2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146450
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
1-[3-(4-chlorophenyl)propyl]pyrrolidin-2-one
CID 70380945
1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2211279
2-(4-chloro-2-methylphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 8716544

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one (CID 94695701) is 1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one is Cc1cc(Cl)ccc1OCCCN1CCCC1=O.
What is the InChIKey of 1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one?
The InChIKey is RWRGOADBYBHXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-11-10-12(15)5-6-13(11)18-9-3-8-16-7-2-4-14(16)17/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of 1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one?
1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one has a molecular weight of 267.76 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one is sourced from PubChem (CID 94695701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).