3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene

C46H47Br2ClF2N2O4 — CID 160525099

IUPAC3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene
SMILESCOc1ccc(F)c(-c2ccc(CCl)cc2C(C)(C)C)c1.COc1ccc(F)c(-c2ccc(COc3cncc(Br)c3)cc2C(C)(C)C)c1.Oc1cncc(Br)c1
InChIInChI=1S/C23H23BrFNO2.C18H20ClFO.C5H4BrNO/c1-23(2,3)21-9-15(14-28-18-10-16(24)12-26-13-18)5-7-19(21)20-11-17(27-4)6-8-22(20)25;1-18(2,3)16-9-12(11-19)5-7-14(16)15-10-13(21-4)6-8-17(15)20;6-4-1-5(8)3-7-2-4/h5-13H,14H2,1-4H3;5-10H,11H2,1-4H3;1-3,8H
InChIKeyQUTZRIMSGFNKHD-UHFFFAOYSA-N
MW925.15 g/mol
LogP13.62
Rot. Bonds8

About 3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene

3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene (PubChem CID 160525099) has the molecular formula C46H47Br2ClF2N2O4 and a molecular weight of 925.15 g/mol. Its IUPAC name is 3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene.

Molecular Properties

Compound Name3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene
PubChem CID160525099
Molecular FormulaC46H47Br2ClF2N2O4
Molecular Weight925.15 g/mol
Exact Mass922.16
IUPAC Name3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene
SMILESCOc1ccc(F)c(-c2ccc(CCl)cc2C(C)(C)C)c1.COc1ccc(F)c(-c2ccc(COc3cncc(Br)c3)cc2C(C)(C)C)c1.Oc1cncc(Br)c1
InChIInChI=1S/C23H23BrFNO2.C18H20ClFO.C5H4BrNO/c1-23(2,3)21-9-15(14-28-18-10-16(24)12-26-13-18)5-7-19(21)20-11-17(27-4)6-8-22(20)25;1-18(2,3)16-9-12(11-19)5-7-14(16)15-10-13(21-4)6-8-17(15)20;6-4-1-5(8)3-7-2-4/h5-13H,14H2,1-4H3;5-10H,11H2,1-4H3;1-3,8H
InChIKeyQUTZRIMSGFNKHD-UHFFFAOYSA-N
XLogP13.62
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.15
LogP ≤ 513.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Bromo-5-(((2-(1,1-dimethylethyl)-2'-fluoro-5'-(methyloxy)-1,1'-biphenyl-4-yl)methyl)oxy)pyridine
CID 57705843
3-Bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile
CID 158859490
3-Fluoro-5-octoxy-2-[4-(4-pentylcyclohexyl)phenyl]pyridine;5-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]pyridin-3-ol
CID 70277016
4-Bromo-2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methane
CID 157104791
CID 157223095
CID 157223095
4-Bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
CID 157368101
3-Bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane)
CID 159739516
potassium;3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;fluorine-18(1-);3-(2-(18F)fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;hydrofluoride
CID 160204515

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene?
The IUPAC name of 3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene (CID 160525099) is 3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene.
What is the SMILES notation for 3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene?
The canonical SMILES for 3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene is COc1ccc(F)c(-c2ccc(CCl)cc2C(C)(C)C)c1.COc1ccc(F)c(-c2ccc(COc3cncc(Br)c3)cc2C(C)(C)C)c1.Oc1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene?
The InChIKey is QUTZRIMSGFNKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFNO2.C18H20ClFO.C5H4BrNO/c1-23(2,3)21-9-15(14-28-18-10-16(24)12-26-13-18)5-7-19(21)20-11-17(27-4)6-8-22(20)25;1-18(2,3)16-9-12(11-19)5-7-14(16)15-10-13(21-4)6-8-17(15)20;6-4-1-5(8)3-7-2-4/h5-13H,14H2,1-4H3;5-10H,11H2,1-4H3;1-3,8H.
What are the key properties of 3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene?
3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene has a molecular weight of 925.15 g/mol, XLogP of 13.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene is sourced from PubChem (CID 160525099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).