3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one

C26H21F2NO4 — CID 68961982

IUPAC3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one
SMILESCC(=O)c1cccc(OCCOc2c(-c3ccc(F)c(F)c3)n(C)c3ccccc3c2=O)c1
InChIInChI=1S/C26H21F2NO4/c1-16(30)17-6-5-7-19(14-17)32-12-13-33-26-24(18-10-11-21(27)22(28)15-18)29(2)23-9-4-3-8-20(23)25(26)31/h3-11,14-15H,12-13H2,1-2H3
InChIKeyNDSALCWSBXXZOS-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.14
Rot. Bonds7

About 3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one

3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one (PubChem CID 68961982) has the molecular formula C26H21F2NO4 and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one.

Molecular Properties

Compound Name3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one
PubChem CID68961982
Molecular FormulaC26H21F2NO4
Molecular Weight449.45 g/mol
Exact Mass449.14
IUPAC Name3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one
SMILESCC(=O)c1cccc(OCCOc2c(-c3ccc(F)c(F)c3)n(C)c3ccccc3c2=O)c1
InChIInChI=1S/C26H21F2NO4/c1-16(30)17-6-5-7-19(14-17)32-12-13-33-26-24(18-10-11-21(27)22(28)15-18)29(2)23-9-4-3-8-20(23)25(26)31/h3-11,14-15H,12-13H2,1-2H3
InChIKeyNDSALCWSBXXZOS-UHFFFAOYSA-N
XLogP5.14
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-acetylphenoxy)ethoxy]-2-(4-chlorophenyl)-1-methylquinolin-4-one
CID 68958008
3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one
CID 68955924
(5E)-5-[1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
CID 11364566
5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
CID 72769032
(5E)-5-[1-[3-chloro-4-[2-[2-(2-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[3-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[3-fluoro-4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-2-methylidene-5-[1-[3-[2-[1-methyl-2-(4-methylcyclohexyl)-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidin-4-one
CID 158390896
(5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione
CID 143044566
5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91091400
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
5-[[4-[2-[1-methyl-2-(4-methylphenyl)-4-oxoquinolin-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73100648
2-(3-acetylphenoxy)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 2671831
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one?
The IUPAC name of 3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one (CID 68961982) is 3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one.
What is the SMILES notation for 3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one?
The canonical SMILES for 3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one is CC(=O)c1cccc(OCCOc2c(-c3ccc(F)c(F)c3)n(C)c3ccccc3c2=O)c1.
What is the InChIKey of 3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one?
The InChIKey is NDSALCWSBXXZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO4/c1-16(30)17-6-5-7-19(14-17)32-12-13-33-26-24(18-10-11-21(27)22(28)15-18)29(2)23-9-4-3-8-20(23)25(26)31/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of 3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one?
3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one has a molecular weight of 449.45 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-acetylphenoxy)ethoxy]-2-(3,4-difluorophenyl)-1-methylquinolin-4-one is sourced from PubChem (CID 68961982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).