6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid

C34H34BBrCl2N2O4 — CID 161233009

IUPAC6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid
SMILESC.C.COc1ccccc1-c1ccc2nccc(Cl)c2c1.COc1ccccc1B(O)O.Clc1ccnc2ccc(Br)cc12
InChIInChI=1S/C16H12ClNO.C9H5BrClN.C7H9BO3.2CH4/c1-19-16-5-3-2-4-12(16)11-6-7-15-13(10-11)14(17)8-9-18-15;10-6-1-2-9-7(5-6)8(11)3-4-12-9;1-11-7-5-3-2-4-6(7)8(9)10;;/h2-10H,1H3;1-5H;2-5,9-10H,1H3;2*1H4
InChIKeyUYZSBTSGKMKMGN-UHFFFAOYSA-N
MW696.28 g/mol
LogP8.86
Rot. Bonds4

About 6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid

6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid (PubChem CID 161233009) has the molecular formula C34H34BBrCl2N2O4 and a molecular weight of 696.28 g/mol. Its IUPAC name is 6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid.

Molecular Properties

Compound Name6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid
PubChem CID161233009
Molecular FormulaC34H34BBrCl2N2O4
Molecular Weight696.28 g/mol
Exact Mass694.12
IUPAC Name6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid
SMILESC.C.COc1ccccc1-c1ccc2nccc(Cl)c2c1.COc1ccccc1B(O)O.Clc1ccnc2ccc(Br)cc12
InChIInChI=1S/C16H12ClNO.C9H5BrClN.C7H9BO3.2CH4/c1-19-16-5-3-2-4-12(16)11-6-7-15-13(10-11)14(17)8-9-18-15;10-6-1-2-9-7(5-6)8(11)3-4-12-9;1-11-7-5-3-2-4-6(7)8(9)10;;/h2-10H,1H3;1-5H;2-5,9-10H,1H3;2*1H4
InChIKeyUYZSBTSGKMKMGN-UHFFFAOYSA-N
XLogP8.86
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.28
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Bromo-3-chloro-6-methoxyquinoline;7-chloro-8-ethenyl-2-methoxyquinoline
CID 68806246
6-Bromo-4-chloroquinoline;6-bromo-4-phenylmethoxyquinoline;6-methyl-4-phenylmethoxyquinoline;4-phenylmethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 123474674
1-Chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline
CID 157269516
3-[(6-Bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-(dimethylamino)-5-(4-methoxyphenyl)pentan-3-ol
CID 157388655
6-Bromo-4-chloroquinoline;6-bromo-4-phenoxyquinoline
CID 158200745
6-Bromo-4-chloroquinoline;6-bromo-4-(cyclohexylmethoxy)quinoline
CID 158211760
Sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide
CID 158367532
6-Bromo-4-chloroquinoline;6-bromo-4-ethoxyquinoline
CID 158542925
6-Bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine
CID 159214160
8-[4-(2-Bromophenyl)pentyl]quinoline;bis(8-[4-(2-chlorophenyl)pentyl]quinoline);8-[3-fluoro-4-(2-methylphenyl)pentyl]quinoline;8-[4-(2-methoxyphenyl)hexyl]quinoline;8-[3-methyl-4-(2-methylphenyl)pentyl]quinoline;tetrakis(8-[4-(2-methylphenyl)pentyl]quinoline)
CID 159612226
8-Bromoquinolin-5-ol;(4-methoxyphenyl)boronic acid;8-(4-methoxyphenyl)quinolin-5-ol
CID 160205600
6-Bromo-4-chloroquinoline;4-chloro-6-ethenylquinoline;4-chloro-6-methoxyquinoline;6-methoxy-4-pyridin-4-ylquinoline
CID 160522057

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid?
The IUPAC name of 6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid (CID 161233009) is 6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid.
What is the SMILES notation for 6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid?
The canonical SMILES for 6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid is C.C.COc1ccccc1-c1ccc2nccc(Cl)c2c1.COc1ccccc1B(O)O.Clc1ccnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid?
The InChIKey is UYZSBTSGKMKMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO.C9H5BrClN.C7H9BO3.2CH4/c1-19-16-5-3-2-4-12(16)11-6-7-15-13(10-11)14(17)8-9-18-15;10-6-1-2-9-7(5-6)8(11)3-4-12-9;1-11-7-5-3-2-4-6(7)8(9)10;;/h2-10H,1H3;1-5H;2-5,9-10H,1H3;2*1H4.
What are the key properties of 6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid?
6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid has a molecular weight of 696.28 g/mol, XLogP of 8.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;methane;(2-methoxyphenyl)boronic acid is sourced from PubChem (CID 161233009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).