2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine

C20H14BrCl2FINO2 — CID 166136060

IUPAC2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine
SMILESFc1cc(I)c(COCc2cc(Cl)ccc2COc2cccc(Cl)n2)cc1Br
InChIInChI=1S/C20H14BrCl2FINO2/c21-16-7-14(18(25)8-17(16)24)10-27-9-13-6-15(22)5-4-12(13)11-28-20-3-1-2-19(23)26-20/h1-8H,9-11H2
InChIKeyFSQREGHCORVGAD-UHFFFAOYSA-N
MW597.05 g/mol
LogP7.19
Rot. Bonds7

About 2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine

2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine (PubChem CID 166136060) has the molecular formula C20H14BrCl2FINO2 and a molecular weight of 597.05 g/mol. Its IUPAC name is 2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine.

Molecular Properties

Compound Name2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine
PubChem CID166136060
Molecular FormulaC20H14BrCl2FINO2
Molecular Weight597.05 g/mol
Exact Mass594.86
IUPAC Name2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine
SMILESFc1cc(I)c(COCc2cc(Cl)ccc2COc2cccc(Cl)n2)cc1Br
InChIInChI=1S/C20H14BrCl2FINO2/c21-16-7-14(18(25)8-17(16)24)10-27-9-13-6-15(22)5-4-12(13)11-28-20-3-1-2-19(23)26-20/h1-8H,9-11H2
InChIKeyFSQREGHCORVGAD-UHFFFAOYSA-N
XLogP7.19
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.05
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine?
The IUPAC name of 2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine (CID 166136060) is 2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine.
What is the SMILES notation for 2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine?
The canonical SMILES for 2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine is Fc1cc(I)c(COCc2cc(Cl)ccc2COc2cccc(Cl)n2)cc1Br.
What is the InChIKey of 2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine?
The InChIKey is FSQREGHCORVGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrCl2FINO2/c21-16-7-14(18(25)8-17(16)24)10-27-9-13-6-15(22)5-4-12(13)11-28-20-3-1-2-19(23)26-20/h1-8H,9-11H2.
What are the key properties of 2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine?
2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine has a molecular weight of 597.05 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine is sourced from PubChem (CID 166136060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).