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

C20H20N2O3 — CID 10337083

IUPAC1-[4-(4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccc(O)cc1
InChIInChI=1S/C20H20N2O3/c1-3-5-17(24)16-12-21-20-15(6-4-7-18(20)25-2)19(16)22-13-8-10-14(23)11-9-13/h4,6-12,23H,3,5H2,1-2H3,(H,21,22)
InChIKeyJBZIMAVBDWDWOF-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.68
Rot. Bonds6

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

1-[4-(4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one (PubChem CID 10337083) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[4-(4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one
PubChem CID10337083
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name1-[4-(4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccc(O)cc1
InChIInChI=1S/C20H20N2O3/c1-3-5-17(24)16-12-21-20-15(6-4-7-18(20)25-2)19(16)22-13-8-10-14(23)11-9-13/h4,6-12,23H,3,5H2,1-2H3,(H,21,22)
InChIKeyJBZIMAVBDWDWOF-UHFFFAOYSA-N
XLogP4.68
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.68
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-(4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one (CID 10337083) is 1-[4-(4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccc(O)cc1.
What is the InChIKey of 1-[4-(4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one?
The InChIKey is JBZIMAVBDWDWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-5-17(24)16-12-21-20-15(6-4-7-18(20)25-2)19(16)22-13-8-10-14(23)11-9-13/h4,6-12,23H,3,5H2,1-2H3,(H,21,22).
What are the key properties of 1-[4-(4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one?
1-[4-(4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one has a molecular weight of 336.39 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one is sourced from PubChem (CID 10337083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).