1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one

C14H14ClNO2 — CID 168501063

IUPAC1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Cl)c(C)cc2OC)C1
InChIInChI=1S/C14H14ClNO2/c1-4-10-6-14(17)16(8-10)12-7-11(15)9(2)5-13(12)18-3/h1,5,7,10H,6,8H2,2-3H3
InChIKeyQCLYWLXJHDDCSC-UHFFFAOYSA-N
MW263.72 g/mol
LogP2.64
Rot. Bonds2

About 1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one

1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168501063) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168501063
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Cl)c(C)cc2OC)C1
InChIInChI=1S/C14H14ClNO2/c1-4-10-6-14(17)16(8-10)12-7-11(15)9(2)5-13(12)18-3/h1,5,7,10H,6,8H2,2-3H3
InChIKeyQCLYWLXJHDDCSC-UHFFFAOYSA-N
XLogP2.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aminomethyl)-1-(5-chloro-2-methoxy-4-methylphenyl)pyrrolidin-2-one
CID 83556585
S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705462
[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673268
methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate
CID 168500708
4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 168500823
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502395
1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500978
1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501294
1-(4-chloro-2-methoxy-5-methylphenyl)-N-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 113191458
1-(4-chloro-2-methoxy-5-methylphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191496
1-(4-chloro-2-methoxy-5-methylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113191493

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one (CID 168501063) is 1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cc(Cl)c(C)cc2OC)C1.
What is the InChIKey of 1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is QCLYWLXJHDDCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-4-10-6-14(17)16(8-10)12-7-11(15)9(2)5-13(12)18-3/h1,5,7,10H,6,8H2,2-3H3.
What are the key properties of 1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one?
1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 263.72 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).