2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine

C22H18BrCl2F2NO2 — CID 166136072

IUPAC2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine
SMILESCc1cc(F)c(Br)cc1COCCc1cc(Cl)cc(F)c1COc1cccc(Cl)n1
InChIInChI=1S/C22H18BrCl2F2NO2/c1-13-7-20(27)18(23)9-15(13)11-29-6-5-14-8-16(24)10-19(26)17(14)12-30-22-4-2-3-21(25)28-22/h2-4,7-10H,5-6,11-12H2,1H3
InChIKeySMLOMAHNCXAIFJ-UHFFFAOYSA-N
MW517.20 g/mol
LogP7.08
Rot. Bonds8

About 2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine

2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine (PubChem CID 166136072) has the molecular formula C22H18BrCl2F2NO2 and a molecular weight of 517.20 g/mol. Its IUPAC name is 2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine.

Molecular Properties

Compound Name2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine
PubChem CID166136072
Molecular FormulaC22H18BrCl2F2NO2
Molecular Weight517.20 g/mol
Exact Mass514.99
IUPAC Name2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine
SMILESCc1cc(F)c(Br)cc1COCCc1cc(Cl)cc(F)c1COc1cccc(Cl)n1
InChIInChI=1S/C22H18BrCl2F2NO2/c1-13-7-20(27)18(23)9-15(13)11-29-6-5-14-8-16(24)10-19(26)17(14)12-30-22-4-2-3-21(25)28-22/h2-4,7-10H,5-6,11-12H2,1H3
InChIKeySMLOMAHNCXAIFJ-UHFFFAOYSA-N
XLogP7.08
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.20
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine?
The IUPAC name of 2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine (CID 166136072) is 2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine.
What is the SMILES notation for 2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine?
The canonical SMILES for 2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine is Cc1cc(F)c(Br)cc1COCCc1cc(Cl)cc(F)c1COc1cccc(Cl)n1.
What is the InChIKey of 2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine?
The InChIKey is SMLOMAHNCXAIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrCl2F2NO2/c1-13-7-20(27)18(23)9-15(13)11-29-6-5-14-8-16(24)10-19(26)17(14)12-30-22-4-2-3-21(25)28-22/h2-4,7-10H,5-6,11-12H2,1H3.
What are the key properties of 2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine?
2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine has a molecular weight of 517.20 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(5-bromo-4-fluoro-2-methylphenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine is sourced from PubChem (CID 166136072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).