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

C20H14BrCl2FINO2 — CID 175531929

IUPAC2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)-methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine
SMILESCOC(c1cc(Br)c(F)cc1I)c1cc(Cl)ccc1COc1cccc(Cl)n1
InChIInChI=1S/C20H14BrCl2FINO2/c1-27-20(14-8-15(21)16(24)9-17(14)25)13-7-12(22)6-5-11(13)10-28-19-4-2-3-18(23)26-19/h2-9,20H,10H2,1H3
InChIKeyQMBOQNLPQMQBQA-UHFFFAOYSA-N
MW597.05 g/mol
LogP7.21
Rot. Bonds6

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 175531929) 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 CID175531929
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
SMILESCOC(c1cc(Br)c(F)cc1I)c1cc(Cl)ccc1COc1cccc(Cl)n1
InChIInChI=1S/C20H14BrCl2FINO2/c1-27-20(14-8-15(21)16(24)9-17(14)25)13-7-12(22)6-5-11(13)10-28-19-4-2-3-18(23)26-19/h2-9,20H,10H2,1H3
InChIKeyQMBOQNLPQMQBQA-UHFFFAOYSA-N
XLogP7.21
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.05
LogP ≤ 57.21
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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Related Compounds

2-[[2-[2-[(5-bromo-4-fluoro-2-iodophenyl)methoxy]ethyl]-4-chloro-6-fluorophenyl]methoxy]-6-chloropyridine
CID 166136501
2-chloro-6-[(2,4-dichlorophenyl)methoxy]pyridine
CID 121012693
2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine
CID 155612920
4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile
CID 134611185
2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid
CID 171563607
1-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-3-methylbenzene
CID 114850389
2-chloro-6-(2,2,2-trifluoroethoxy)pyridine
CID 12760119
1-bromo-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene
CID 63536729
2-[(6-chloro-2-pyridinyl)oxy]ethanamine
CID 89179047
5-[[(2R)-1-(2-bromo-4-chlorophenyl)propan-2-yl]oxymethyl]-4-iodo-2-methoxypyridine
CID 150903001
1-[2-[(2-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]-N-methylethanamine
CID 63499236
(1R)-1-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]ethanol
CID 63364498

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 175531929) 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 COC(c1cc(Br)c(F)cc1I)c1cc(Cl)ccc1COc1cccc(Cl)n1.
What is the InChIKey of 2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)-methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine?
The InChIKey is QMBOQNLPQMQBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrCl2FINO2/c1-27-20(14-8-15(21)16(24)9-17(14)25)13-7-12(22)6-5-11(13)10-28-19-4-2-3-18(23)26-19/h2-9,20H,10H2,1H3.
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 7.21, 6 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 175531929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).