2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane

C21H23BrCl2O2 — CID 162522351

IUPAC2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane
SMILESCC(C)c1cc(Cc2c(Cl)cc(Br)cc2Cl)ccc1OC1CCCCO1
InChIInChI=1S/C21H23BrCl2O2/c1-13(2)16-9-14(10-17-18(23)11-15(22)12-19(17)24)6-7-20(16)26-21-5-3-4-8-25-21/h6-7,9,11-13,21H,3-5,8,10H2,1-2H3
InChIKeyJVAUQEVLABRHLP-UHFFFAOYSA-N
MW458.22 g/mol
LogP7.38
Rot. Bonds5

About 2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane

2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane (PubChem CID 162522351) has the molecular formula C21H23BrCl2O2 and a molecular weight of 458.22 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane.

Molecular Properties

Compound Name2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane
PubChem CID162522351
Molecular FormulaC21H23BrCl2O2
Molecular Weight458.22 g/mol
Exact Mass456.03
IUPAC Name2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane
SMILESCC(C)c1cc(Cc2c(Cl)cc(Br)cc2Cl)ccc1OC1CCCCO1
InChIInChI=1S/C21H23BrCl2O2/c1-13(2)16-9-14(10-17-18(23)11-15(22)12-19(17)24)6-7-20(16)26-21-5-3-4-8-25-21/h6-7,9,11-13,21H,3-5,8,10H2,1-2H3
InChIKeyJVAUQEVLABRHLP-UHFFFAOYSA-N
XLogP7.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.22
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane with MolForge

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Related Compounds

methyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate
CID 162522824
4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenol
CID 162522320
5-bromo-2-(oxan-2-yloxy)benzaldehyde
CID 139442722
3-chloro-4-(oxan-2-yloxy)benzaldehyde
CID 87515620
2-(6-bromo-1-methylnaphthalen-2-yl)oxyoxane
CID 15701095
[3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate
CID 68985770
(2R)-2-[2-[(2R)-oxan-2-yl]oxyphenoxy]oxane
CID 6932695
5-bromo-2-(oxolan-2-yloxy)benzaldehyde
CID 121221842
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
2-(3-bromophenoxy)oxane
CID 5067264
N-methyl-1-[4-(oxan-2-yloxy)phenyl]methanamine
CID 171418961
2-(2,5-dimethylphenoxy)oxane
CID 15305690

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane?
The IUPAC name of 2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane (CID 162522351) is 2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane.
What is the SMILES notation for 2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane?
The canonical SMILES for 2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane is CC(C)c1cc(Cc2c(Cl)cc(Br)cc2Cl)ccc1OC1CCCCO1.
What is the InChIKey of 2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane?
The InChIKey is JVAUQEVLABRHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrCl2O2/c1-13(2)16-9-14(10-17-18(23)11-15(22)12-19(17)24)6-7-20(16)26-21-5-3-4-8-25-21/h6-7,9,11-13,21H,3-5,8,10H2,1-2H3.
What are the key properties of 2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane?
2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane has a molecular weight of 458.22 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane is sourced from PubChem (CID 162522351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).