1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone

C36H28Br2F2N2O2 — CID 157054972

IUPAC1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone
SMILESCC(=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(F)cc1.Cc1nc2ccc(Br)cc2c(-c2ccc(F)cc2)c1C(C)O
InChIInChI=1S/C18H15BrFNO.C18H13BrFNO/c2*1-10-17(11(2)22)18(12-3-6-14(20)7-4-12)15-9-13(19)5-8-16(15)21-10/h3-9,11,22H,1-2H3;3-9H,1-2H3
InChIKeyAAQJQXCNZQCUSI-UHFFFAOYSA-N
MW718.44 g/mol
LogP10.48
Rot. Bonds4

About 1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone

1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone (PubChem CID 157054972) has the molecular formula C36H28Br2F2N2O2 and a molecular weight of 718.44 g/mol. Its IUPAC name is 1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone
PubChem CID157054972
Molecular FormulaC36H28Br2F2N2O2
Molecular Weight718.44 g/mol
Exact Mass716.05
IUPAC Name1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone
SMILESCC(=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(F)cc1.Cc1nc2ccc(Br)cc2c(-c2ccc(F)cc2)c1C(C)O
InChIInChI=1S/C18H15BrFNO.C18H13BrFNO/c2*1-10-17(11(2)22)18(12-3-6-14(20)7-4-12)15-9-13(19)5-8-16(15)21-10/h3-9,11,22H,1-2H3;3-9H,1-2H3
InChIKeyAAQJQXCNZQCUSI-UHFFFAOYSA-N
XLogP10.48
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.44
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone?
The IUPAC name of 1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone (CID 157054972) is 1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone is CC(=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(F)cc1.Cc1nc2ccc(Br)cc2c(-c2ccc(F)cc2)c1C(C)O.
What is the InChIKey of 1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone?
The InChIKey is AAQJQXCNZQCUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO.C18H13BrFNO/c2*1-10-17(11(2)22)18(12-3-6-14(20)7-4-12)15-9-13(19)5-8-16(15)21-10/h3-9,11,22H,1-2H3;3-9H,1-2H3.
What are the key properties of 1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone?
1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone has a molecular weight of 718.44 g/mol, XLogP of 10.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone is sourced from PubChem (CID 157054972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).