8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid

C37H33BCl3F4N3O6 — CID 162122383

IUPAC8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid
SMILESC=NCC.COc1cc2cccc(Cl)c2nc1-c1ccccc1OC(F)(F)F.COc1cc2cccc(Cl)c2nc1Cl.OB(O)c1ccccc1OCF
InChIInChI=1S/C17H11ClF3NO2.C10H7Cl2NO.C7H8BFO3.C3H7N/c1-23-14-9-10-5-4-7-12(18)15(10)22-16(14)11-6-2-3-8-13(11)24-17(19,20)21;1-14-8-5-6-3-2-4-7(11)9(6)13-10(8)12;9-5-12-7-4-2-1-3-6(7)8(10)11;1-3-4-2/h2-9H,1H3;2-5H,1H3;1-4,10-11H,5H2;2-3H2,1H3
InChIKeyZHOWJYWVUMTSGY-UHFFFAOYSA-N
MW808.85 g/mol
LogP9.39
Rot. Bonds8

About 8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid

8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid (PubChem CID 162122383) has the molecular formula C37H33BCl3F4N3O6 and a molecular weight of 808.85 g/mol. Its IUPAC name is 8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid
PubChem CID162122383
Molecular FormulaC37H33BCl3F4N3O6
Molecular Weight808.85 g/mol
Exact Mass807.15
IUPAC Name8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid
SMILESC=NCC.COc1cc2cccc(Cl)c2nc1-c1ccccc1OC(F)(F)F.COc1cc2cccc(Cl)c2nc1Cl.OB(O)c1ccccc1OCF
InChIInChI=1S/C17H11ClF3NO2.C10H7Cl2NO.C7H8BFO3.C3H7N/c1-23-14-9-10-5-4-7-12(18)15(10)22-16(14)11-6-2-3-8-13(11)24-17(19,20)21;1-14-8-5-6-3-2-4-7(11)9(6)13-10(8)12;9-5-12-7-4-2-1-3-6(7)8(10)11;1-3-4-2/h2-9H,1H3;2-5H,1H3;1-4,10-11H,5H2;2-3H2,1H3
InChIKeyZHOWJYWVUMTSGY-UHFFFAOYSA-N
XLogP9.39
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.85
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid?
The IUPAC name of 8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid (CID 162122383) is 8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for 8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid?
The canonical SMILES for 8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid is C=NCC.COc1cc2cccc(Cl)c2nc1-c1ccccc1OC(F)(F)F.COc1cc2cccc(Cl)c2nc1Cl.OB(O)c1ccccc1OCF.
What is the InChIKey of 8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid?
The InChIKey is ZHOWJYWVUMTSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO2.C10H7Cl2NO.C7H8BFO3.C3H7N/c1-23-14-9-10-5-4-7-12(18)15(10)22-16(14)11-6-2-3-8-13(11)24-17(19,20)21;1-14-8-5-6-3-2-4-7(11)9(6)13-10(8)12;9-5-12-7-4-2-1-3-6(7)8(10)11;1-3-4-2/h2-9H,1H3;2-5H,1H3;1-4,10-11H,5H2;2-3H2,1H3.
What are the key properties of 8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid?
8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid has a molecular weight of 808.85 g/mol, XLogP of 9.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methoxy-2-[2-(trifluoromethoxy)phenyl]quinoline;2,8-dichloro-3-methoxyquinoline;N-ethylmethanimine;[2-(fluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 162122383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).