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

C26H19Cl2F2NO4 — CID 68955924

IUPAC3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one
SMILESCC(=O)c1ccc(OCCOc2c(-c3ccc(F)c(F)c3)n(C)c3cc(Cl)ccc3c2=O)c(Cl)c1
InChIInChI=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
InChIKeyAVINSIYDEAIGOA-UHFFFAOYSA-N
MW518.34 g/mol
LogP6.45
Rot. Bonds7

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 Name3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one
PubChem CID68955924
Molecular FormulaC26H19Cl2F2NO4
Molecular Weight518.34 g/mol
Exact Mass517.07
IUPAC Name3-[2-(4-acetyl-2-chlorophenoxy)ethoxy]-7-chloro-2-(3,4-difluorophenyl)-1-methylquinolin-4-one
SMILESCC(=O)c1ccc(OCCOc2c(-c3ccc(F)c(F)c3)n(C)c3cc(Cl)ccc3c2=O)c(Cl)c1
InChIInChI=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
InChIKeyAVINSIYDEAIGOA-UHFFFAOYSA-N
XLogP6.45
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.34
LogP ≤ 56.45
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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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).