3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one

C26H19Cl2F2NO4 — CID 68955924

About 3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one

3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one (PubChem CID 68955924) has the molecular formula C26H19Cl2F2NO4 and a molecular weight of 518.34 g/mol. Its IUPAC name is 3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one.

Molecular Properties

• Compound Name: 3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one
• PubChem CID: 68955924
• Molecular Formula: C26H19Cl2F2NO4
• Molecular Weight: 518.34 g/mol
• Exact Mass: 517.07
• IUPAC Name: 3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one
• SMILES: CC(=O)c1ccc(OCCOc2c(-c3ccc(F)c(F)c3)n(C)c3cc(Cl)ccc3c2=O)c(Cl)c1
• InChI: InChI=1S/C26H19Cl2F2NO4/c1-14(32)15-4-8-23(19(28)11-15)34-9-10-35-26-24(16-3-7-20(29)21(30)12-16)31(2)22-13-17(27)5-6-18(22)25(26)33/h3-8,11-13H,9-10H2,1-2H3
• InChIKey: AVINSIYDEAIGOA-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 57.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.34
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one?

The IUPAC name of 3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one (CID 68955924) is 3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one.

What is the SMILES notation for 3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one?

The canonical SMILES for 3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one is CC(=O)c1ccc(OCCOc2c(-c3ccc(F)c(F)c3)n(C)c3cc(Cl)ccc3c2=O)c(Cl)c1.

What is the InChIKey of 3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one?

The InChIKey is AVINSIYDEAIGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F2NO4/c1-14(32)15-4-8-23(19(28)11-15)34-9-10-35-26-24(16-3-7-20(29)21(30)12-16)31(2)22-13-17(27)5-6-18(22)25(26)33/h3-8,11-13H,9-10H2,1-2H3.

What are the key properties of 3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one?

3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one has a molecular weight of 518.34 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one is sourced from PubChem (CID 68955924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).