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

C22H23FN2O3 — CID 11740620

IUPAC1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one
SMILESCc1cc(F)ccc1Nc1c(C(=O)C(C)C)cnc2c(OCCO)cccc12
InChIInChI=1S/C22H23FN2O3/c1-13(2)22(27)17-12-24-21-16(5-4-6-19(21)28-10-9-26)20(17)25-18-8-7-15(23)11-14(18)3/h4-8,11-13,26H,9-10H2,1-3H3,(H,24,25)
InChIKeyOJBJPXFMOOFTHK-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.64
Rot. Bonds7

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

1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one (PubChem CID 11740620) 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]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one
PubChem CID11740620
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one
SMILESCc1cc(F)ccc1Nc1c(C(=O)C(C)C)cnc2c(OCCO)cccc12
InChIInChI=1S/C22H23FN2O3/c1-13(2)22(27)17-12-24-21-16(5-4-6-19(21)28-10-9-26)20(17)25-18-8-7-15(23)11-14(18)3/h4-8,11-13,26H,9-10H2,1-3H3,(H,24,25)
InChIKeyOJBJPXFMOOFTHK-UHFFFAOYSA-N
XLogP4.64
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.64
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]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one (CID 11740620) is 1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one is Cc1cc(F)ccc1Nc1c(C(=O)C(C)C)cnc2c(OCCO)cccc12.
What is the InChIKey of 1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one?
The InChIKey is OJBJPXFMOOFTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-13(2)22(27)17-12-24-21-16(5-4-6-19(21)28-10-9-26)20(17)25-18-8-7-15(23)11-14(18)3/h4-8,11-13,26H,9-10H2,1-3H3,(H,24,25).
What are the key properties of 1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one?
1-[4-(4-fluoro-2-methylanilino)-8-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one has a molecular weight of 382.44 g/mol, XLogP of 4.64, 7 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]-2-methylpropan-1-one is sourced from PubChem (CID 11740620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).