sodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane

C28H26Br3Cl2F2N2NaO3 — CID 159930111

IUPACsodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane
SMILESBrc1cccc(Br)n1.C1CCOC1.Fc1cc(Cl)ccc1COc1cccc(Br)n1.OCc1ccc(Cl)cc1F.[H-].[Na+]
InChIInChI=1S/C12H8BrClFNO.C7H6ClFO.C5H3Br2N.C4H8O.Na.H/c13-11-2-1-3-12(16-11)17-7-8-4-5-9(14)6-10(8)15;8-6-2-1-5(4-10)7(9)3-6;6-4-2-1-3-5(7)8-4;1-2-4-5-3-1;;/h1-6H,7H2;1-3,10H,4H2;1-3H;1-4H2;;/q;;;;+1;-1
InChIKeySTLJUTOUARDSDT-UHFFFAOYSA-N
MW810.13 g/mol
LogP6.71
Rot. Bonds4

About sodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane

sodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane (PubChem CID 159930111) has the molecular formula C28H26Br3Cl2F2N2NaO3 and a molecular weight of 810.13 g/mol. Its IUPAC name is sodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane.

Molecular Properties

Compound Namesodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane
PubChem CID159930111
Molecular FormulaC28H26Br3Cl2F2N2NaO3
Molecular Weight810.13 g/mol
Exact Mass805.87
IUPAC Namesodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane
SMILESBrc1cccc(Br)n1.C1CCOC1.Fc1cc(Cl)ccc1COc1cccc(Br)n1.OCc1ccc(Cl)cc1F.[H-].[Na+]
InChIInChI=1S/C12H8BrClFNO.C7H6ClFO.C5H3Br2N.C4H8O.Na.H/c13-11-2-1-3-12(16-11)17-7-8-4-5-9(14)6-10(8)15;8-6-2-1-5(4-10)7(9)3-6;6-4-2-1-3-5(7)8-4;1-2-4-5-3-1;;/h1-6H,7H2;1-3,10H,4H2;1-3H;1-4H2;;/q;;;;+1;-1
InChIKeySTLJUTOUARDSDT-UHFFFAOYSA-N
XLogP6.71
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.13
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine
CID 155612962
N-[[4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorophenyl]methyl]acetamide
CID 166089636
2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine
CID 155612920
N-[[5-[(6-bromo-2-pyridinyl)oxymethyl]-4-fluoro-2-pyridinyl]methyl]acetamide
CID 166089312
2-bromo-6-[[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]methoxy]pyridine
CID 166089592
[3-bromo-4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methanol
CID 114850115
methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate
CID 155190470
2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoropyridine
CID 175941451
2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetohydrazide
CID 178143871
2-chloro-6-[(2,4-dichlorophenyl)methoxy]pyridine
CID 121012693
[3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methanol
CID 114850107
5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide
CID 170764661

Frequently Asked Questions

What is the IUPAC name of sodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane?
The IUPAC name of sodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane (CID 159930111) is sodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane.
What is the SMILES notation for sodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane?
The canonical SMILES for sodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane is Brc1cccc(Br)n1.C1CCOC1.Fc1cc(Cl)ccc1COc1cccc(Br)n1.OCc1ccc(Cl)cc1F.[H-].[Na+].
What is the InChIKey of sodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane?
The InChIKey is STLJUTOUARDSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFNO.C7H6ClFO.C5H3Br2N.C4H8O.Na.H/c13-11-2-1-3-12(16-11)17-7-8-4-5-9(14)6-10(8)15;8-6-2-1-5(4-10)7(9)3-6;6-4-2-1-3-5(7)8-4;1-2-4-5-3-1;;/h1-6H,7H2;1-3,10H,4H2;1-3H;1-4H2;;/q;;;;+1;-1.
What are the key properties of sodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane?
sodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane has a molecular weight of 810.13 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;(4-chloro-2-fluorophenyl)methanol;2,6-dibromopyridine;hydride;oxolane is sourced from PubChem (CID 159930111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).