1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one

C20H19FN2O3 — CID 10405856

IUPAC1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccc(O)c(F)c1
InChIInChI=1S/C20H19FN2O3/c1-3-5-16(24)14-11-22-20-13(6-4-7-18(20)26-2)19(14)23-12-8-9-17(25)15(21)10-12/h4,6-11,25H,3,5H2,1-2H3,(H,22,23)
InChIKeyOZFRQHOJAFPGIV-UHFFFAOYSA-N
MW354.38 g/mol
LogP4.81
Rot. Bonds6

About 1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one

1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one (PubChem CID 10405856) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one
PubChem CID10405856
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccc(O)c(F)c1
InChIInChI=1S/C20H19FN2O3/c1-3-5-16(24)14-11-22-20-13(6-4-7-18(20)26-2)19(14)23-12-8-9-17(25)15(21)10-12/h4,6-11,25H,3,5H2,1-2H3,(H,22,23)
InChIKeyOZFRQHOJAFPGIV-UHFFFAOYSA-N
XLogP4.81
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one (CID 10405856) is 1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccc(O)c(F)c1.
What is the InChIKey of 1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one?
The InChIKey is OZFRQHOJAFPGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-3-5-16(24)14-11-22-20-13(6-4-7-18(20)26-2)19(14)23-12-8-9-17(25)15(21)10-12/h4,6-11,25H,3,5H2,1-2H3,(H,22,23).
What are the key properties of 1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one?
1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one has a molecular weight of 354.38 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one is sourced from PubChem (CID 10405856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).