2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol

C28H22Br2F4N2O4 — CID 162601163

IUPAC2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol
SMILESOCC(F)(F)c1ccc(Oc2ncc(CCOCC(F)(F)c3ccc(Oc4ncccc4Br)cc3)cc2Br)cc1
InChIInChI=1S/C28H22Br2F4N2O4/c29-23-2-1-12-35-25(23)39-21-9-5-20(6-10-21)28(33,34)17-38-13-11-18-14-24(30)26(36-15-18)40-22-7-3-19(4-8-22)27(31,32)16-37/h1-10,12,14-15,37H,11,13,16-17H2
InChIKeyBSPYZDCQLQUBKY-UHFFFAOYSA-N
MW686.29 g/mol
LogP8.02
Rot. Bonds12

About 2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol

2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol (PubChem CID 162601163) has the molecular formula C28H22Br2F4N2O4 and a molecular weight of 686.29 g/mol. Its IUPAC name is 2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol.

Molecular Properties

Compound Name2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol
PubChem CID162601163
Molecular FormulaC28H22Br2F4N2O4
Molecular Weight686.29 g/mol
Exact Mass683.99
IUPAC Name2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol
SMILESOCC(F)(F)c1ccc(Oc2ncc(CCOCC(F)(F)c3ccc(Oc4ncccc4Br)cc3)cc2Br)cc1
InChIInChI=1S/C28H22Br2F4N2O4/c29-23-2-1-12-35-25(23)39-21-9-5-20(6-10-21)28(33,34)17-38-13-11-18-14-24(30)26(36-15-18)40-22-7-3-19(4-8-22)27(31,32)16-37/h1-10,12,14-15,37H,11,13,16-17H2
InChIKeyBSPYZDCQLQUBKY-UHFFFAOYSA-N
XLogP8.02
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.29
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol with MolForge

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Related Compounds

(E)-(5-Bromo-6-{2-[2-(2-fluoroethoxy)ethoxy]ethoxy}pyridin-3-yl)-2-(4-hydroxyphenyl)-ethylene
CID 16221447
2-(3-Pyridin-2-ylpropoxy)-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 155545788
(E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride
CID 134146639
1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)
CID 139179756
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)
CID 139184797
4-Phenoxyphenyl(RS)-2-(pyridyloxy)propylether
CID 22020265
bis[[(Z)-N-[(Z)-(3-fluoro-4-methoxy-phenyl)methyleneamino]-C-(4-pyridyl)carbonimidoyl]oxy]copper
CID 135484953
{1-[(4-(2-Pyridyloxy)phenyl)methyl](4-piperidyl)}[4-(trifluoromethyl)phenyl]methanol
CID 11554030
4-{Bis[4-(trifluoromethoxy)phenyl]methyl}-1-[(4-(2-pyridyloxy)phenyl)methyl]piperidin-4-ol
CID 11664473
[1-[(4-Pyridin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol
CID 15452130
2-(4-(5-(Trifluoromethyl)-2-pyridinyloxy)phenyl)ethanol
CID 19017550
2-[4-(4-Trifluoromethylpyridin-2-yloxy)-phenyl]-ethanol
CID 58174246

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol?
The IUPAC name of 2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol (CID 162601163) is 2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol.
What is the SMILES notation for 2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol?
The canonical SMILES for 2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol is OCC(F)(F)c1ccc(Oc2ncc(CCOCC(F)(F)c3ccc(Oc4ncccc4Br)cc3)cc2Br)cc1.
What is the InChIKey of 2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol?
The InChIKey is BSPYZDCQLQUBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Br2F4N2O4/c29-23-2-1-12-35-25(23)39-21-9-5-20(6-10-21)28(33,34)17-38-13-11-18-14-24(30)26(36-15-18)40-22-7-3-19(4-8-22)27(31,32)16-37/h1-10,12,14-15,37H,11,13,16-17H2.
What are the key properties of 2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol?
2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol has a molecular weight of 686.29 g/mol, XLogP of 8.02, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-bromo-5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol is sourced from PubChem (CID 162601163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).