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

C42H33Br2ClF2N2O2 — CID 158382913

IUPAC6-bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol
SMILESCc1nc2ccc(Br)cc2c(-c2ccc(F)cc2)c1C(C)O.Cc1nc2ccc(Br)cc2c(-c2ccc(F)cc2)c1C(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C24H18BrClFNO.C18H15BrFNO/c1-14-23(15(2)29-20-10-6-18(26)7-11-20)24(16-3-8-19(27)9-4-16)21-13-17(25)5-12-22(21)28-14;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/h3-13,15H,1-2H3;3-9,11,22H,1-2H3
InChIKeyGWABJINKQLHDPU-UHFFFAOYSA-N
MW831.00 g/mol
LogP13.07
Rot. Bonds6

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

6-bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol (PubChem CID 158382913) has the molecular formula C42H33Br2ClF2N2O2 and a molecular weight of 831.00 g/mol. Its IUPAC name is 6-bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol.

Molecular Properties

Compound Name6-bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol
PubChem CID158382913
Molecular FormulaC42H33Br2ClF2N2O2
Molecular Weight831.00 g/mol
Exact Mass828.06
IUPAC Name6-bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol
SMILESCc1nc2ccc(Br)cc2c(-c2ccc(F)cc2)c1C(C)O.Cc1nc2ccc(Br)cc2c(-c2ccc(F)cc2)c1C(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C24H18BrClFNO.C18H15BrFNO/c1-14-23(15(2)29-20-10-6-18(26)7-11-20)24(16-3-8-19(27)9-4-16)21-13-17(25)5-12-22(21)28-14;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/h3-13,15H,1-2H3;3-9,11,22H,1-2H3
InChIKeyGWABJINKQLHDPU-UHFFFAOYSA-N
XLogP13.07
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.00
LogP ≤ 513.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol?
The IUPAC name of 6-bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol (CID 158382913) is 6-bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol.
What is the SMILES notation for 6-bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol?
The canonical SMILES for 6-bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol is Cc1nc2ccc(Br)cc2c(-c2ccc(F)cc2)c1C(C)O.Cc1nc2ccc(Br)cc2c(-c2ccc(F)cc2)c1C(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol?
The InChIKey is GWABJINKQLHDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClFNO.C18H15BrFNO/c1-14-23(15(2)29-20-10-6-18(26)7-11-20)24(16-3-8-19(27)9-4-16)21-13-17(25)5-12-22(21)28-14;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/h3-13,15H,1-2H3;3-9,11,22H,1-2H3.
What are the key properties of 6-bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol?
6-bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol has a molecular weight of 831.00 g/mol, XLogP of 13.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol is sourced from PubChem (CID 158382913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).