1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one

C20H18F2N2O2 — CID 10066839

IUPAC1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC)cccc2c1Nc1cc(F)cc(F)c1
InChIInChI=1S/C20H18F2N2O2/c1-3-5-17(25)16-11-23-20-15(6-4-7-18(20)26-2)19(16)24-14-9-12(21)8-13(22)10-14/h4,6-11H,3,5H2,1-2H3,(H,23,24)
InChIKeyYOCZJCBJFXUHTO-UHFFFAOYSA-N
MW356.37 g/mol
LogP5.25
Rot. Bonds6

About 1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one

1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one (PubChem CID 10066839) has the molecular formula C20H18F2N2O2 and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one
PubChem CID10066839
Molecular FormulaC20H18F2N2O2
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC)cccc2c1Nc1cc(F)cc(F)c1
InChIInChI=1S/C20H18F2N2O2/c1-3-5-17(25)16-11-23-20-15(6-4-7-18(20)26-2)19(16)24-14-9-12(21)8-13(22)10-14/h4,6-11H,3,5H2,1-2H3,(H,23,24)
InChIKeyYOCZJCBJFXUHTO-UHFFFAOYSA-N
XLogP5.25
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.37
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one
CID 10405856
1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10405610
1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10473964
1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
CID 10246288
1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride
CID 21274554
1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54279424
1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one
CID 10387749
1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 142628369
ethyl 8-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 13038439
ethyl 8-methoxy-4-(naphthalen-1-ylamino)quinoline-3-carboxylate
CID 1190582
ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate
CID 10253105
1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54074446

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one (CID 10066839) is 1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OC)cccc2c1Nc1cc(F)cc(F)c1.
What is the InChIKey of 1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one?
The InChIKey is YOCZJCBJFXUHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O2/c1-3-5-17(25)16-11-23-20-15(6-4-7-18(20)26-2)19(16)24-14-9-12(21)8-13(22)10-14/h4,6-11H,3,5H2,1-2H3,(H,23,24).
What are the key properties of 1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one?
1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one has a molecular weight of 356.37 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one is sourced from PubChem (CID 10066839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).