1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one

C24H27FN2O4 — CID 10387749

IUPAC1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCOCCO)cccc2c1Nc1ccc(F)cc1C
InChIInChI=1S/C24H27FN2O4/c1-3-5-21(29)19-15-26-24-18(6-4-7-22(24)31-13-12-30-11-10-28)23(19)27-20-9-8-17(25)14-16(20)2/h4,6-9,14-15,28H,3,5,10-13H2,1-2H3,(H,26,27)
InChIKeyXOMOQJRCUFEINN-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.80
Rot. Bonds11

About 1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one

1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one (PubChem CID 10387749) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one
PubChem CID10387749
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCOCCO)cccc2c1Nc1ccc(F)cc1C
InChIInChI=1S/C24H27FN2O4/c1-3-5-21(29)19-15-26-24-18(6-4-7-22(24)31-13-12-30-11-10-28)23(19)27-20-9-8-17(25)14-16(20)2/h4,6-9,14-15,28H,3,5,10-13H2,1-2H3,(H,26,27)
InChIKeyXOMOQJRCUFEINN-UHFFFAOYSA-N
XLogP4.80
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate
CID 154825435
3-butanoyl-4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]-1H-quinolin-2-one
CID 142628370
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate
CID 67785783
1-[4-(4-fluoro-2-methylanilino)-6-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one
CID 57120742
1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one
CID 10066839
1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10473964
1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037
1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54074446
ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate
CID 10253105
1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10405610
1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 142628369
1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
CID 10246288

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one (CID 10387749) is 1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OCCOCCO)cccc2c1Nc1ccc(F)cc1C.
What is the InChIKey of 1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one?
The InChIKey is XOMOQJRCUFEINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-3-5-21(29)19-15-26-24-18(6-4-7-22(24)31-13-12-30-11-10-28)23(19)27-20-9-8-17(25)14-16(20)2/h4,6-9,14-15,28H,3,5,10-13H2,1-2H3,(H,26,27).
What are the key properties of 1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one?
1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one has a molecular weight of 426.49 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10387749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).