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

C22H23FN2O3 — CID 11740619

IUPAC1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCO)cccc2c1Nc1ccc(F)cc1C
InChIInChI=1S/C22H23FN2O3/c1-3-5-19(27)17-13-24-22-16(6-4-7-20(22)28-11-10-26)21(17)25-18-9-8-15(23)12-14(18)2/h4,6-9,12-13,26H,3,5,10-11H2,1-2H3,(H,24,25)
InChIKeyUKNDSFQIBGFSFU-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.78
Rot. Bonds8

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

1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one (PubChem CID 11740619) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one
PubChem CID11740619
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCO)cccc2c1Nc1ccc(F)cc1C
InChIInChI=1S/C22H23FN2O3/c1-3-5-19(27)17-13-24-22-16(6-4-7-20(22)28-11-10-26)21(17)25-18-9-8-15(23)12-14(18)2/h4,6-9,12-13,26H,3,5,10-11H2,1-2H3,(H,24,25)
InChIKeyUKNDSFQIBGFSFU-UHFFFAOYSA-N
XLogP4.78
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one (CID 11740619) is 1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OCCO)cccc2c1Nc1ccc(F)cc1C.
What is the InChIKey of 1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one?
The InChIKey is UKNDSFQIBGFSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-3-5-19(27)17-13-24-22-16(6-4-7-20(22)28-11-10-26)21(17)25-18-9-8-15(23)12-14(18)2/h4,6-9,12-13,26H,3,5,10-11H2,1-2H3,(H,24,25).
What are the key properties of 1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one?
1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one has a molecular weight of 382.44 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 11740619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).