3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one

C21H18ClNO3 — CID 24741031

IUPAC3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one
SMILESCc1cc(Cl)ccc1OCC#CCOc1cc2ccccc2n(C)c1=O
InChIInChI=1S/C21H18ClNO3/c1-15-13-17(22)9-10-19(15)25-11-5-6-12-26-20-14-16-7-3-4-8-18(16)23(2)21(20)24/h3-4,7-10,13-14H,11-12H2,1-2H3
InChIKeyYOAJUECDVJROOV-UHFFFAOYSA-N
MW367.83 g/mol
LogP3.96
Rot. Bonds4

About 3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one

3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one (PubChem CID 24741031) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is 3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one
PubChem CID24741031
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one
SMILESCc1cc(Cl)ccc1OCC#CCOc1cc2ccccc2n(C)c1=O
InChIInChI=1S/C21H18ClNO3/c1-15-13-17(22)9-10-19(15)25-11-5-6-12-26-20-14-16-7-3-4-8-18(16)23(2)21(20)24/h3-4,7-10,13-14H,11-12H2,1-2H3
InChIKeyYOAJUECDVJROOV-UHFFFAOYSA-N
XLogP3.96
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-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

2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole
CID 42598997
2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole
CID 42598998
5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione
CID 10687721
5-chloro-1-methyl-2-[(2-methylphenoxy)methyl]indole
CID 117176704
10-chloro-5-methylindolo[1,2-a]quinoxalin-6-one
CID 162410918
(2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6254916
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2-indol-1-ylacetohydrazide
CID 17080283
3-[(2-bromo-5-methoxyphenyl)methoxy]-1-methylquinolin-2-one
CID 11406181
7-chloro-3-methyl-1-(2-phenoxyethyl)quinolin-2-one
CID 169128473
(2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine
CID 39110054
3-amino-1-methylquinolin-2-one
CID 19417653
3-iodo-1-methylquinolin-2-one
CID 15733001

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one?
The IUPAC name of 3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one (CID 24741031) is 3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one.
What is the SMILES notation for 3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one?
The canonical SMILES for 3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one is Cc1cc(Cl)ccc1OCC#CCOc1cc2ccccc2n(C)c1=O.
What is the InChIKey of 3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one?
The InChIKey is YOAJUECDVJROOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c1-15-13-17(22)9-10-19(15)25-11-5-6-12-26-20-14-16-7-3-4-8-18(16)23(2)21(20)24/h3-4,7-10,13-14H,11-12H2,1-2H3.
What are the key properties of 3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one?
3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one has a molecular weight of 367.83 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-2-methylphenoxy)but-2-ynoxy]-1-methylquinolin-2-one is sourced from PubChem (CID 24741031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).