1-[4-(4-fluoro-2-methylanilino)-6-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one

C22H23FN2O3 — CID 57311681

IUPAC1-[4-(4-fluoro-2-methylanilino)-6-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one
SMILESCc1cc(F)ccc1Nc1c(C(=O)C(C)C)cnc2ccc(OCCO)cc12
InChIInChI=1S/C22H23FN2O3/c1-13(2)22(27)18-12-24-20-7-5-16(28-9-8-26)11-17(20)21(18)25-19-6-4-15(23)10-14(19)3/h4-7,10-13,26H,8-9H2,1-3H3,(H,24,25)
InChIKeyUSUABPPNUXNPCF-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.64
Rot. Bonds7

About 1-[4-(4-fluoro-2-methylanilino)-6-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one

1-[4-(4-fluoro-2-methylanilino)-6-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one (PubChem CID 57311681) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[4-(4-fluoro-2-methylanilino)-6-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-methylanilino)-6-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one
PubChem CID57311681
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name1-[4-(4-fluoro-2-methylanilino)-6-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one
SMILESCc1cc(F)ccc1Nc1c(C(=O)C(C)C)cnc2ccc(OCCO)cc12
InChIInChI=1S/C22H23FN2O3/c1-13(2)22(27)18-12-24-20-7-5-16(28-9-8-26)11-17(20)21(18)25-19-6-4-15(23)10-14(19)3/h4-7,10-13,26H,8-9H2,1-3H3,(H,24,25)
InChIKeyUSUABPPNUXNPCF-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)-6-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(4-fluoro-2-methylanilino)-6-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one (CID 57311681) is 1-[4-(4-fluoro-2-methylanilino)-6-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(4-fluoro-2-methylanilino)-6-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(4-fluoro-2-methylanilino)-6-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one is Cc1cc(F)ccc1Nc1c(C(=O)C(C)C)cnc2ccc(OCCO)cc12.
What is the InChIKey of 1-[4-(4-fluoro-2-methylanilino)-6-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one?
The InChIKey is USUABPPNUXNPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-13(2)22(27)18-12-24-20-7-5-16(28-9-8-26)11-17(20)21(18)25-19-6-4-15(23)10-14(19)3/h4-7,10-13,26H,8-9H2,1-3H3,(H,24,25).
What are the key properties of 1-[4-(4-fluoro-2-methylanilino)-6-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one?
1-[4-(4-fluoro-2-methylanilino)-6-(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)-6-(2-hydroxyethoxy)quinolin-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 57311681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).