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

C20H19FN2O2 — CID 10042756

IUPAC1-[8-fluoro-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(F)cccc2c1Nc1ccc(O)cc1C
InChIInChI=1S/C20H19FN2O2/c1-3-5-18(25)15-11-22-20-14(6-4-7-16(20)21)19(15)23-17-9-8-13(24)10-12(17)2/h4,6-11,24H,3,5H2,1-2H3,(H,22,23)
InChIKeyYPIQODXWCFFJGR-UHFFFAOYSA-N
MW338.38 g/mol
LogP5.11
Rot. Bonds5

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

1-[8-fluoro-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 10042756) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-[8-fluoro-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-fluoro-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID10042756
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name1-[8-fluoro-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(F)cccc2c1Nc1ccc(O)cc1C
InChIInChI=1S/C20H19FN2O2/c1-3-5-18(25)15-11-22-20-14(6-4-7-16(20)21)19(15)23-17-9-8-13(24)10-12(17)2/h4,6-11,24H,3,5H2,1-2H3,(H,22,23)
InChIKeyYPIQODXWCFFJGR-UHFFFAOYSA-N
XLogP5.11
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.38
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-fluoro-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[8-fluoro-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one (CID 10042756) is 1-[8-fluoro-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[8-fluoro-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[8-fluoro-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(F)cccc2c1Nc1ccc(O)cc1C.
What is the InChIKey of 1-[8-fluoro-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is YPIQODXWCFFJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-3-5-18(25)15-11-22-20-14(6-4-7-16(20)21)19(15)23-17-9-8-13(24)10-12(17)2/h4,6-11,24H,3,5H2,1-2H3,(H,22,23).
What are the key properties of 1-[8-fluoro-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
1-[8-fluoro-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 338.38 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-fluoro-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10042756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).