2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane

C20H20BrCl3O3 — CID 13071294

IUPAC2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane
SMILESClc1ccc(C(CBr)OC2CCCC(COc3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C20H20BrCl3O3/c21-11-19(13-4-6-14(22)7-5-13)27-20-3-1-2-16(26-20)12-25-18-9-8-15(23)10-17(18)24/h4-10,16,19-20H,1-3,11-12H2
InChIKeyCFHCHXMECIRAQJ-UHFFFAOYSA-N
MW494.64 g/mol
LogP7.07
Rot. Bonds7

About 2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane

2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane (PubChem CID 13071294) has the molecular formula C20H20BrCl3O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane.

Molecular Properties

Compound Name2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane
PubChem CID13071294
Molecular FormulaC20H20BrCl3O3
Molecular Weight494.64 g/mol
Exact Mass491.97
IUPAC Name2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane
SMILESClc1ccc(C(CBr)OC2CCCC(COc3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C20H20BrCl3O3/c21-11-19(13-4-6-14(22)7-5-13)27-20-3-1-2-16(26-20)12-25-18-9-8-15(23)10-17(18)24/h4-10,16,19-20H,1-3,11-12H2
InChIKeyCFHCHXMECIRAQJ-UHFFFAOYSA-N
XLogP7.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane with MolForge

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Related Compounds

1-[2-(4-chlorophenyl)-2-[(2R,6R)-6-[(2,4-dichlorophenoxy)methyl]oxan-2-yl]oxyethyl]imidazole
CID 54143206
N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine
CID 62459550
1-[6-[2-bromo-1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]-2-(4-chlorophenyl)ethanol
CID 70546614
N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine
CID 62459378
1-[[(2R,6R)-6-[2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)ethoxy]oxan-2-yl]methyl]-1,2,4-triazole
CID 54388384
1-[2-bromo-1-(cyclopropylmethoxy)ethyl]-4-chlorobenzene
CID 62113858
(1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol
CID 113389965
N-[[5-[(2-bromo-4-chlorophenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine
CID 62460153
2-[[(2R,6S)-6-[1-(2,4-dichlorophenyl)ethoxy]oxan-2-yl]methyl]-1H-imidazole
CID 70546669
4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane
CID 62383300
4-(2,4-dichlorophenoxy)-N-[2-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 17170185
(5R)-5-[(2,4-dichlorophenoxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one
CID 6922847

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane?
The IUPAC name of 2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane (CID 13071294) is 2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane.
What is the SMILES notation for 2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane?
The canonical SMILES for 2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane is Clc1ccc(C(CBr)OC2CCCC(COc3ccc(Cl)cc3Cl)O2)cc1.
What is the InChIKey of 2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane?
The InChIKey is CFHCHXMECIRAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrCl3O3/c21-11-19(13-4-6-14(22)7-5-13)27-20-3-1-2-16(26-20)12-25-18-9-8-15(23)10-17(18)24/h4-10,16,19-20H,1-3,11-12H2.
What are the key properties of 2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane?
2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane has a molecular weight of 494.64 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-1-(4-chlorophenyl)ethoxy]-6-[(2,4-dichlorophenoxy)methyl]oxane is sourced from PubChem (CID 13071294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).