4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone

C29H27BrF6N2O4 — CID 160911501

IUPAC4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone
SMILESC=C(C)OCC.CC(=O)c1c(O)c(C(F)(F)F)nc2ccc(C)cc12.Cc1ccc2nc(C(F)(F)F)c(O)c(Br)c2c1
InChIInChI=1S/C13H10F3NO2.C11H7BrF3NO.C5H10O/c1-6-3-4-9-8(5-6)10(7(2)18)11(19)12(17-9)13(14,15)16;1-5-2-3-7-6(4-5)8(12)9(17)10(16-7)11(13,14)15;1-4-6-5(2)3/h3-5,19H,1-2H3;2-4,17H,1H3;2,4H2,1,3H3
InChIKeySQVOUTUAARJVHL-UHFFFAOYSA-N
MW661.44 g/mol
LogP9.06
Rot. Bonds3

About 4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone

4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone (PubChem CID 160911501) has the molecular formula C29H27BrF6N2O4 and a molecular weight of 661.44 g/mol. Its IUPAC name is 4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone.

Molecular Properties

Compound Name4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone
PubChem CID160911501
Molecular FormulaC29H27BrF6N2O4
Molecular Weight661.44 g/mol
Exact Mass660.11
IUPAC Name4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone
SMILESC=C(C)OCC.CC(=O)c1c(O)c(C(F)(F)F)nc2ccc(C)cc12.Cc1ccc2nc(C(F)(F)F)c(O)c(Br)c2c1
InChIInChI=1S/C13H10F3NO2.C11H7BrF3NO.C5H10O/c1-6-3-4-9-8(5-6)10(7(2)18)11(19)12(17-9)13(14,15)16;1-5-2-3-7-6(4-5)8(12)9(17)10(16-7)11(13,14)15;1-4-6-5(2)3/h3-5,19H,1-2H3;2-4,17H,1H3;2,4H2,1,3H3
InChIKeySQVOUTUAARJVHL-UHFFFAOYSA-N
XLogP9.06
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.44
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone?
The IUPAC name of 4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone (CID 160911501) is 4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone.
What is the SMILES notation for 4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone?
The canonical SMILES for 4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone is C=C(C)OCC.CC(=O)c1c(O)c(C(F)(F)F)nc2ccc(C)cc12.Cc1ccc2nc(C(F)(F)F)c(O)c(Br)c2c1.
What is the InChIKey of 4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone?
The InChIKey is SQVOUTUAARJVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2.C11H7BrF3NO.C5H10O/c1-6-3-4-9-8(5-6)10(7(2)18)11(19)12(17-9)13(14,15)16;1-5-2-3-7-6(4-5)8(12)9(17)10(16-7)11(13,14)15;1-4-6-5(2)3/h3-5,19H,1-2H3;2-4,17H,1H3;2,4H2,1,3H3.
What are the key properties of 4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone?
4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone has a molecular weight of 661.44 g/mol, XLogP of 9.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methyl-2-(trifluoromethyl)quinolin-3-ol;2-ethoxyprop-1-ene;1-[3-hydroxy-6-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanone is sourced from PubChem (CID 160911501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).