1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene

C24H24BrFO2 — CID 3067123

IUPAC1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene
SMILESCCC(C)(COCc1cccc(Oc2ccc(Br)cc2)c1)c1ccc(F)cc1
InChIInChI=1S/C24H24BrFO2/c1-3-24(2,19-7-11-21(26)12-8-19)17-27-16-18-5-4-6-23(15-18)28-22-13-9-20(25)10-14-22/h4-15H,3,16-17H2,1-2H3
InChIKeyUOAUJKAZUOFEFI-UHFFFAOYSA-N
MW443.36 g/mol
LogP7.26
Rot. Bonds8

About 1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene

1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene (PubChem CID 3067123) has the molecular formula C24H24BrFO2 and a molecular weight of 443.36 g/mol. Its IUPAC name is 1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene
PubChem CID3067123
Molecular FormulaC24H24BrFO2
Molecular Weight443.36 g/mol
Exact Mass442.09
IUPAC Name1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene
SMILESCCC(C)(COCc1cccc(Oc2ccc(Br)cc2)c1)c1ccc(F)cc1
InChIInChI=1S/C24H24BrFO2/c1-3-24(2,19-7-11-21(26)12-8-19)17-27-16-18-5-4-6-23(15-18)28-22-13-9-20(25)10-14-22/h4-15H,3,16-17H2,1-2H3
InChIKeyUOAUJKAZUOFEFI-UHFFFAOYSA-N
XLogP7.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Etofenprox
CID 71245
Halfenprox
CID 10140464
Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067125
Benzene, 1-((2-(4-(1-methylethyl)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 595030
4-(Benzyloxy)-1-bromo-2-fluorobenzene
CID 22273933
Benzene, 1-((2-(4-methoxyphenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067110
Benzene, 1-(4-fluorophenoxy)-3-((2-(4-fluorophenyl)-2-methylbutoxy)methyl)-
CID 3067111
Benzene, 1-(4-fluorophenoxy)-3-((2-methyl-2-(4-methylphenyl)propoxy)methyl)-
CID 3067112
Benzene, 1-(4-bromophenoxy)-3-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-
CID 3067113
Benzene, 1-((2-methyl-2-phenylpropoxy)methyl)-3-phenoxy-
CID 3067114
Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067118
Benzene, 1-(4-methoxyphenoxy)-3-((2-phenyl-2-methylpropoxy)methyl)-
CID 3067120

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene?
The IUPAC name of 1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene (CID 3067123) is 1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene.
What is the SMILES notation for 1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene?
The canonical SMILES for 1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene is CCC(C)(COCc1cccc(Oc2ccc(Br)cc2)c1)c1ccc(F)cc1.
What is the InChIKey of 1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene?
The InChIKey is UOAUJKAZUOFEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrFO2/c1-3-24(2,19-7-11-21(26)12-8-19)17-27-16-18-5-4-6-23(15-18)28-22-13-9-20(25)10-14-22/h4-15H,3,16-17H2,1-2H3.
What are the key properties of 1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene?
1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene has a molecular weight of 443.36 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3-[[2-(4-fluorophenyl)-2-methylbutoxy]methyl]phenoxy]benzene is sourced from PubChem (CID 3067123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).