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

C26H31FN2O5 — CID 10096263

IUPAC1-[4-(4-fluoro-2-methylanilino)-8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCOCCOCCO)cccc2c1Nc1ccc(F)cc1C
InChIInChI=1S/C26H31FN2O5/c1-3-5-23(31)21-17-28-26-20(25(21)29-22-9-8-19(27)16-18(22)2)6-4-7-24(26)34-15-14-33-13-12-32-11-10-30/h4,6-9,16-17,30H,3,5,10-15H2,1-2H3,(H,28,29)
InChIKeyRFXKSOZRAZDIKX-UHFFFAOYSA-N
MW470.54 g/mol
LogP4.81
Rot. Bonds14

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

1-[4-(4-fluoro-2-methylanilino)-8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]quinolin-3-yl]butan-1-one (PubChem CID 10096263) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is 1-[4-(4-fluoro-2-methylanilino)-8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-methylanilino)-8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]quinolin-3-yl]butan-1-one
PubChem CID10096263
Molecular FormulaC26H31FN2O5
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name1-[4-(4-fluoro-2-methylanilino)-8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCOCCOCCO)cccc2c1Nc1ccc(F)cc1C
InChIInChI=1S/C26H31FN2O5/c1-3-5-23(31)21-17-28-26-20(25(21)29-22-9-8-19(27)16-18(22)2)6-4-7-24(26)34-15-14-33-13-12-32-11-10-30/h4,6-9,16-17,30H,3,5,10-15H2,1-2H3,(H,28,29)
InChIKeyRFXKSOZRAZDIKX-UHFFFAOYSA-N
XLogP4.81
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-2-methylanilino)-8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(4-fluoro-2-methylanilino)-8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]quinolin-3-yl]butan-1-one (CID 10096263) is 1-[4-(4-fluoro-2-methylanilino)-8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-fluoro-2-methylanilino)-8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-fluoro-2-methylanilino)-8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OCCOCCOCCO)cccc2c1Nc1ccc(F)cc1C.
What is the InChIKey of 1-[4-(4-fluoro-2-methylanilino)-8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]quinolin-3-yl]butan-1-one?
The InChIKey is RFXKSOZRAZDIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-3-5-23(31)21-17-28-26-20(25(21)29-22-9-8-19(27)16-18(22)2)6-4-7-24(26)34-15-14-33-13-12-32-11-10-30/h4,6-9,16-17,30H,3,5,10-15H2,1-2H3,(H,28,29).
What are the key properties of 1-[4-(4-fluoro-2-methylanilino)-8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]quinolin-3-yl]butan-1-one?
1-[4-(4-fluoro-2-methylanilino)-8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]quinolin-3-yl]butan-1-one has a molecular weight of 470.54 g/mol, XLogP of 4.81, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-2-methylanilino)-8-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10096263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).