1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol

C21H22BrCl3O3 — CID 70546614

IUPAC1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol
SMILESOC(Cc1ccc(Cl)cc1)C1CCCC(OC(CBr)c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C21H22BrCl3O3/c22-12-20(16-9-8-15(24)11-17(16)25)28-21-3-1-2-19(27-21)18(26)10-13-4-6-14(23)7-5-13/h4-9,11,18-21,26H,1-3,10,12H2
InChIKeyCPOXATNRJUXQNU-UHFFFAOYSA-N
MW508.67 g/mol
LogP6.60
Rot. Bonds7

About 1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol

1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol (PubChem CID 70546614) has the molecular formula C21H22BrCl3O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is 1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol.

Molecular Properties

Compound Name1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol
PubChem CID70546614
Molecular FormulaC21H22BrCl3O3
Molecular Weight508.67 g/mol
Exact Mass505.98
IUPAC Name1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol
SMILESOC(Cc1ccc(Cl)cc1)C1CCCC(OC(CBr)c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C21H22BrCl3O3/c22-12-20(16-9-8-15(24)11-17(16)25)28-21-3-1-2-19(27-21)18(26)10-13-4-6-14(23)7-5-13/h4-9,11,18-21,26H,1-3,10,12H2
InChIKeyCPOXATNRJUXQNU-UHFFFAOYSA-N
XLogP6.60
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R,6S)-6-[1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]methyl]-1H-imidazole
CID 70546669
1-(4-chlorophenyl)-3-cyclobutylpropan-2-ol
CID 65457870
1-(2-bromo-4-fluorophenyl)-2-(4-chlorophenyl)ethanol
CID 63016944
2-(4-chloro-3-fluorophenyl)-1-cyclobutylethanol
CID 107883654
1-(2-bromo-1-cyclohexyloxyethyl)-2-chlorobenzene
CID 63468804
1-cyclobutyl-2-(2,5-dichlorophenyl)ethanol
CID 65321223
2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane
CID 66042689
3-amino-1-cyclohexyl-2-(2,4-dichlorophenyl)propan-1-ol
CID 65185454
2-(2,4-dichlorophenyl)-1-(2-methylcyclopentyl)ethanol
CID 107192122
3-amino-1-cyclooctyl-2-(2,4-dichlorophenyl)propan-1-ol
CID 65185302
(3S,4R)-3-amino-3-[(3R)-4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)butyl]-4-methylpyrrolidin-2-one
CID 143512350
[bromo-(2,4-dichlorophenyl)methyl]cyclooctane
CID 65021234

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol?
The IUPAC name of 1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol (CID 70546614) is 1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol.
What is the SMILES notation for 1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol?
The canonical SMILES for 1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol is OC(Cc1ccc(Cl)cc1)C1CCCC(OC(CBr)c2ccc(Cl)cc2Cl)O1.
What is the InChIKey of 1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol?
The InChIKey is CPOXATNRJUXQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrCl3O3/c22-12-20(16-9-8-15(24)11-17(16)25)28-21-3-1-2-19(27-21)18(26)10-13-4-6-14(23)7-5-13/h4-9,11,18-21,26H,1-3,10,12H2.
What are the key properties of 1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol?
1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol has a molecular weight of 508.67 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol is sourced from PubChem (CID 70546614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).